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Author |
Yasui, Y.; Lahabi, K.; Fernández Becerra, V.; Fermin, R.; Anwar, M.S.; Yonezawa, S.; Terashima, T.; Milošević, M.V.; Aarts, J.; Maeno, Y. |
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Title |
Spontaneous emergence of Josephson junctions in homogeneous rings of single-crystal Sr₂RuO₄ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
npj Quantum Materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
1 |
Pages |
21-28 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The chiral p-wave order parameter in Sr2RuO4 would make it a special case amongst the unconventional superconductors. A consequence of this symmetry is the possible existence of superconducting domains of opposite chirality. At the boundary of such domains, the locally suppressed condensate can produce an intrinsic Josephson junction. Here, we provide evidence of such junctions using mesoscopic rings, structured from Sr2RuO4 single crystals. Our order parameter simulations predict such rings to host stable domain walls across their arms. This is verified with transport experiments on loops, with a sharp transition at 1.5 K, which show distinct critical current oscillations with periodicity corresponding to the flux quantum. In contrast, loops with broadened transitions at around 3 K are void of such junctions and show standard Little-Parks oscillations. Our analysis demonstrates the junctions are of intrinsic origin and makes a compelling case for the existence of superconducting domains. |
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Wos |
000525721000001 |
Publication Date |
2020-04-09 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2397-4648 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
10 |
Open Access |
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Notes |
; The authors would like to thank S. Goswami, A. Singh, M. Kupryianov, S. Bakurskiy, J. Jobst, T. Nakamura, K. Adachi, Y. Liu, and Y. Asano for valuable discussions and comments, and F. Hubler, Y. Nakamura, and Y. Yamaoka for their technical contribution. This work was supported by a Grant-in-Aid for Scientific Research on Innovative Areas “Topological Materials Science” (KAKENHI Grant Nos. JP15H05852, JP15K21717, JP15H05851), JSPS-EPSRC Core-to-Core program (A. Advanced Research Network), JSPS research fellow (KAKENHI Grant No. JP16J10404), Grant-in-Aid JSPS KAKENHI JP26287078 and JP17H04848, and the Netherlands Organisation for Scientific Research (NWO/OCW), as part of the Frontiers of Nanoscience program. V.F.B. acknowledges support from the Foundation for Polish Science through the IRA Programme co-financed by EU within SG OP. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168553 |
Serial |
6613 |
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Author |
Yagmurcukardes, M.; Peeters, F.M. |
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Title |
Stable single layer of Janus MoSO: strong out-of-plane piezoelectricity |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
101 |
Issue |
15 |
Pages |
155205-155208 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using density functional theory based first-principles calculations, we predict the dynamically stable 1H phase of a Janus single layer composed of S-Mo-O atomic layers. It is an indirect band gap semiconductor exhibiting strong polarization arising from the charge difference on the two surfaces. In contrast to 1H phases of MoS2 and MoO2, Janus MoSO is found to possess four Raman active phonon modes and a large out-of-plane piezoelectric coefficient which is absent in fully symmetric single layers of MoS2 and MoO2. We investigated the electronic and phononic properties under applied biaxial strain and found an electronic phase transition with tensile strain while the conduction band edge displays a shift when under compressive strain. Furthermore, single-layer MoSO exhibits phononic stability up to 5% of compressive and 11% of tensile strain with significant phonon shifts. The phonon instability is shown to arise from the soft in-plane and out-of-plane acoustic modes at finite wave vector. The large strain tolerance of Janus MoSO is important for nanoelastic applications. In view of the dynamical stability even under moderate strain, we expect that Janus MoSO can be fabricated in the common 1H phase with a strong out-of-plane piezoelectric coefficient. |
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Editor |
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Wos |
000528507900003 |
Publication Date |
2020-04-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
66 |
Open Access |
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Notes |
; Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) through a postdoctoral fellowship. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:169566 |
Serial |
6614 |
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Author |
Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
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Title |
Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Chemical Physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
152 |
Issue |
16 |
Pages |
164116-164118 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators. |
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Wos |
000531819100001 |
Publication Date |
2020-04-29 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.4 |
Times cited |
14 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 4.4; 2020 IF: 2.965 |
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Call Number |
UA @ admin @ c:irua:169543 |
Serial |
6615 |
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Author |
Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M. |
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Title |
Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
32 |
Issue |
35 |
Pages |
355504-355508 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field using density functional theory. WCrC and WCrCO2 monolayers are found to be dynamically stable. WCrC is metallic and WCrCO2 display semi-metallic character with narrow band gap, which can be controlled by strain engineering and electric field. WCrCO2 monolayer exhibits a dual band gap which is preserved in the presence of an electric field. The band gap of WCrCO2 monolayer increases under uniaxial strain while it becomes metallic under tensile strain, resulting in an exotic 2D double semi-metallic behavior. Our results demonstrate that WCrCO2 is a new platform for the study of novel physical properties in two-dimensional Dirac materials and which may provide new opportunities to realize high-speed low-dissipation devices. |
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Wos |
000539375800001 |
Publication Date |
2020-04-29 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
45 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea(NRF) Grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). In addition, this work was supported by the Flemish Science Foundation (FW0-Vl). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:169756 |
Serial |
6616 |
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Author |
Hendrickx, M. |
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Title |
Study of the effect of cation substitution on the local structure and the properties of perovskites and Li-ion battery cathode materials |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
208 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:173128 |
Serial |
6618 |
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Author |
Dong, H.M.; Tao, Z.H.; Li, L.L.; Huang, F.; Xu, W.; Peeters, F.M. |
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Title |
Substrate dependent terahertz response of monolayer WS₂ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
116 |
Issue |
20 |
Pages |
1-4 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate experimentally the terahertz (THz) optoelectronic properties of monolayer (ML) tungsten disulfide (WS2) placed on different substrates using THz time-domain spectroscopy (TDS). We find that the THz optical response of n-type ML WS2 depends sensitively on the choice of the substrate. This dependence is found to be a consequence of substrate induced charge transfer, extra scattering centers, and electronic localization. Through fitting the experimental results with the Drude-Smith formula, we can determine the key sample parameters (e.g., the electronic relaxation time, electron density, and electronic localization factor) of ML WS2 on different substrates. The temperature dependence of these parameters is examined. Our results show that the THz TDS technique is an efficient non-contact method that can be utilized to characterize and investigate the optoelectronic properties of nano-devices based on ML WS2. |
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Corporate Author |
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Place of Publication |
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Wos |
000536282300001 |
Publication Date |
2020-05-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
17 |
Open Access |
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Notes |
; This work was supported by the Fundamental Research Funds for the Central Universities (Grant No. 2018GF09) and by the National Natural Science foundation of China (Nos. U1930116 and 11574319). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:170255 |
Serial |
6620 |
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Author |
Zhao, X.N.; Xu, W.; Xiao, Y.M.; Liu, J.; Van Duppen, B.; Peeters, F.M. |
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Title |
Terahertz optical Hall effect in monolayer MoS₂ in the presence of proximity-induced interactions |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
24 |
Pages |
245412-12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The effect of proximity-induced interactions such as Rashba spin-orbit coupling (SOC) and exchange interaction on the electronic and optical properties of n-type monolayer (ML) MoS2 is investigated. We predict and demonstrate that the Rashba SOC can induce an in-plane spin splitting with terahertz (THz) energy, while the exchange interaction lifts the energy degeneracy in different valleys. Thus, spin polarization can be achieved in an n-type ML MoS2 and valley Hall or optical Hall effect can be observed using linearly polarized THz radiation. In such a case, the transverse optical conductivity sigma(xy) (omega) results from spin-flip transition within spin-split conduction bands and from the fact that contributions from electrons with different spin orientations in different valleys can no longer be canceled out. Interestingly, we find that for fixed effective Zeeman field (or exchange interaction) the lowest spin-split conduction band in ML MoS2 can be tuned from one in the K valley to another one in the K' valley by varying the Rashba parameter lambda(R). Therefore, by changing lambda(R) we can turn the sign of the spin polarization and Im sigma(xy) (omega) from positive to negative. Moreover, we find that the dominant contribution of the selection rules to sigma(xx)(omega) is from electrons in the K valley and to sigma(xy) (omega) is from electrons in the K' valley. These important and interesting theoretical findings can be helpful to experimental observation of the optical Hall effect in valleytronic systems using linearly polarized THz radiation fields. |
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Place of Publication |
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Language |
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Wos |
000538715500011 |
Publication Date |
2020-06-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. U1930116, No. U1832153, and No. 11574319) and the Center of Science and Technology of Hefei Academy of Science (Grant No. 2016FXZY002). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:170206 |
Serial |
6622 |
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Author |
Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J. |
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Title |
The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
116 |
Issue |
19 |
Pages |
192404-192405 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing. |
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Place of Publication |
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Wos |
000533500900001 |
Publication Date |
2020-05-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
18 |
Open Access |
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Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:169496 |
Serial |
6623 |
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Author |
Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C. |
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Title |
The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
51 |
Pages |
30398-30405 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators. |
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Wos |
000561344000009 |
Publication Date |
2020-08-17 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172074 |
Serial |
6624 |
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| Permanent link to this record |
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Author |
Litzius, K.; Leliaert, J.; Bassirian, P.; Rodrigues, D.; Kromin, S.; Lemesh, I.; Zazvorka, J.; Lee, K.-J.; Mulkers, J.; Kerber, N.; Heinze, D.; Keil, N.; Reeve, R.M.; Weigand, M.; Van Waeyenberge, B.; Schuetz, G.; Everschor-Sitte, K.; Beach, G.S.D.; Klaeui, M. |
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Title |
The role of temperature and drive current in skyrmion dynamics |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nature Electronics |
Abbreviated Journal |
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Volume |
3 |
Issue |
1 |
Pages |
30-36 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Magnetic skyrmions are topologically stabilized nanoscale spin structures that could be of use in the development of future spintronic devices. When a skyrmion is driven by an electric current it propagates at an angle relative to the flow of current-known as the skyrmion Hall angle (SkHA)-that is a function of the drive current. This drive dependence, as well as thermal effects due to Joule heating, could be used to tailor skyrmion trajectories, but are not well understood. Here we report a study of skyrmion dynamics as a function of temperature and drive amplitude. We find that the skyrmion velocity depends strongly on temperature, while the SkHA does not and instead evolves differently in the low- and high-drive regimes. In particular, the maximum skyrmion velocity in ferromagnetic devices is limited by a mechanism based on skyrmion surface tension and deformation (where the skyrmion transitions into a stripe). Our mechanism provides a complete description of the SkHA in ferromagnetic multilayers across the full range of drive strengths, illustrating that skyrmion trajectories can be engineered for device applications. An analysis of skyrmion dynamics at different temperatures and electric drive currents is used to develop a complete description of the skyrmion Hall angle in ferromagnetic multilayers from the creep to the flow regime and illustrates that skyrmion trajectories can be engineered for device applications. |
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Wos |
000510860800012 |
Publication Date |
2020-01-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
11 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:167863 |
Serial |
6625 |
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| Permanent link to this record |
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Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Pakarinen, J.; Verwerft, M.; Yang, Y.; Hofer, C.; Schnitzer, R.; Lamm, S.; Felfer, P.; Schryvers, D. |
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Title |
The role of Ti and TiC nanoprecipitates in radiation resistant austenitic steel: A nanoscale study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acta Materialia |
Abbreviated Journal |
Acta Mater |
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| |
Volume |
197 |
Issue |
|
Pages |
184-197 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
This work encompasses an in-depth transmission electron microscopy and atom probe tomography study of Ti-stabilized austenitic steel irradiated with Fe-ions. The focus is on radiation induced segregation and precipitation, and in particular on how Ti and TiC affect these processes. A 15-15Ti steel (grade: DIN 1.4970) in two thermo-mechanical states (cold-worked and aged) was irradiated at different temperatures up to a dose of 40 dpa. At low irradiation temperatures, the cold-worked and aged materials evolved to a similar microstructure dominated by small Si and Ni clusters, corresponding to segregation to small point defect clusters. TiC precipitates, initially present in the aged material, were found to be unstable under these irradiation conditions. Elevated irradiation temperatures resulted in the nucleation of nanometer sized Cr enriched TiC precipitates surrounded by Si and Ni enriched shells. In addition, nanometer sized Ti- and Mn-enriched G-phase (M6Ni16Si7) precipitates formed, often attached to TiC precipitates. Post irradiation, larger number densities of TiC were observed in the cold-worked material compared to the aged material. This was correlated with a lower volume fraction of G-phase. The findings suggest that at elevated irradiation temperatures, the precipitate-matrix interface is an important point defect sink and contributes to the improved radiation resistance of this material. The study is a first of its kind on stabilized steel and demonstrates the significance of the small Ti addition to the evolution of the microstructure under irradiation. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
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Wos |
000564767000001 |
Publication Date |
2020-07-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1359-6454 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by ENGIE [contract number 2015-AC-007 e BSUEZ6900]; the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07051D14517 as part of a Nuclear Science User Facilities experiment; and by the MYRRHA program at SCK-CEN, Belgium. Funding of the Austrian BMK (846933) in the framework of the program “Production of the future” and the “BMK Professorship for Industry” is gratefully acknowledged. We want to thank the staffat MIBL for assisting with the ion irradiations as well as the staffat CAES for assisting with FIB work and conducting APT measurements. ; |
Approved |
Most recent IF: 9.4; 2020 IF: 5.301 |
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Call Number |
UA @ admin @ c:irua:171956 |
Serial |
6626 |
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| Permanent link to this record |
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Author |
Van der Donck, M.; Conti, S.; Perali, A.; Hamilton, A.R.; Partoens, B.; Peeters, F.M.; Neilson, D. |
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Title |
Three-dimensional electron-hole superfluidity in a superlattice close to room temperature |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
102 |
Issue |
6 |
Pages |
060503 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low T, extending superfluidity to high T is limited by strong two-dimensional fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a three-dimensional superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature T-c can be at room temperature. As a quantitative illustration, we show T-c can reach 270 K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000562320700001 |
Publication Date |
2020-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the Research Foundation of Flanders (FWO-Vl) through an aspirant research grant for M.V.d.D., by the FLAG-ERA project TRANS-2D-TMD, and by the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). We thank Milorad V. Milossevi ' c, Pierbiagio Pieri, and Jacques Tempere for helpful discussions. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:172064 |
Serial |
6628 |
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| Permanent link to this record |
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Author |
Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. |
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Title |
Tight-binding studio : a technical software package to find the parameters of tight-binding Hamiltonian |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Computer Physics Communications |
Abbreviated Journal |
Comput Phys Commun |
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Volume |
254 |
Issue |
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Pages |
107379-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present the Tight-Binding Studio (TB Studio) software package that calculates the different parameters of a tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations or semi-empirical band-structure theory. This will be helpful for scientists who are interested in studying electronic and optical properties of structures using Green's function theory within the tight-binding approximation. TB Studio is a cross-platform application written in C++ with a graphical user interface design that is user-friendly and easy to work with. This software is powered by Linear Algebra Package C interface library for solving the eigenvalue problems and the standard high performance OpenGL graphic library for real time plotting. TB Studio and its examples together with the tutorials are available for download from tight-binding.com. Program summary Program Title: Tight-Binding Studio Program Files doi:http://dx.doi.org/10.17632/j6x5mwzm2d.1 Licensing provisions: LGPL Programming language: C++ External routines: BLAS, LAPACK, LAPACKE, wxWidgets, OpenGL, MathGL Nature of problem: Obtaining Tight-Binding Hamiltonian from a set of Bloch energy bands obtained from first-principles calculations. Solution method: Starting from the simplified LCAO method, a tight-binding model in the two-center approximation is constructed. The Slater and Koster (SK) approach is used to calculate the parameters of the TB Hamiltonian. By using non-linear fitting approaches the optimal values of the SK parameters are obtained such that the TB energy eigenvalues are as close as possible to those from first-principles calculations. We obtain the expression for the Hamiltonian and the overlap matrix elements between the different orbitals of the different atoms in an orthogonal or non-orthogonal basis set. (C) 2020 Elsevier B.V. All rights reserved. |
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Wos |
000541251200030 |
Publication Date |
2020-05-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0010-4655 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.3 |
Times cited |
27 |
Open Access |
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Notes |
; This work was supported by the Methusalem program of the Flemish government, Belgium and M. Nakhaee was supported by a BOF-fellowship (UAntwerpen), Belgium. ; |
Approved |
Most recent IF: 6.3; 2020 IF: 3.936 |
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Call Number |
UA @ admin @ c:irua:170149 |
Serial |
6630 |
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Author |
Leishman, A.W.D.; Menezes, R.M.; Longbons, G.; Bauer, E.D.; Janoschek, M.; Honecker, D.; DeBeer-Schmitt, L.; White, J.S.; Sokolova, A.; Milošević, M.V.; Eskildsen, M.R. |
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Title |
Topological energy barrier for skyrmion lattice formation in MnSi |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
10 |
Pages |
104416-104419 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report the direct measurement of the topological skyrmion energy barrier through a hysteresis of the skyrmion lattice in the chiral magnet MnSi. Measurements were made using small-angle neutron scattering with a custom-built resistive coil to allow for high-precision minor hysteresis loops. The experimental data were analyzed using an adapted Preisach model to quantify the energy barrier for skyrmion formation and corroborated by the minimum-energy path analysis based on atomistic spin simulations. We reveal that the skyrmion lattice in MnSi forms from the conical phase progressively in small domains, each of which consisting of hundreds of skyrmions, and with an activation barrier of several eV. |
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Corporate Author |
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Place of Publication |
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Wos |
000568994800005 |
Publication Date |
2020-09-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award No. DE-SC0005051 (A.W.D.L., G.L., M.R.E.), the Research Foundation -Flanders (FWO-Vlaanderen) (R.M.M., M.V.M.), and Brazilian Agencies FACEPE, CAPES and CNPq (R.M.M.). M.J. was supported by the LANL Directed Research and Development (LDRD) program via the Directed Research (DR) project “A New Approach to Mesoscale Functionality: Emergent Tunable Superlattices (20150082DR).” E.D.B. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under project “Quantum Fluctuations in Narrow-Band Systems.” A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of this work is based on experiments performed at the Swiss spallation neutron source SINQ, Paul Scherrer Institute, Villigen, Switzerland. We acknowledge useful conversations with E. Louden, D. Green, and A. Francisco in preparation for these experiments, as well as the assistance of K. Avers, G. Taufer, M. Harrington, M. Bartkowiak, and C. Baldwin in completing them. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171959 |
Serial |
6631 |
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Author |
Conti, S.; Neilson, D.; Peeters, F.M.; Perali, A. |
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Title |
Transition metal dichalcogenides as strategy for high temperature electron-hole superfluidity |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Condensed Matter |
Abbreviated Journal |
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Volume |
5 |
Issue |
1 |
Pages |
22-12 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Condensation of spatially indirect excitons, with the electrons and holes confined in two separate layers, has recently been observed in two different double layer heterostructures. High transition temperatures were reported in a double Transition Metal Dichalcogenide (TMD) monolayer system. We briefly review electron-hole double layer systems that have been proposed as candidates for this interesting phenomenon. We investigate the double TMD system WSe2/hBN/MoSe2, using a mean-field approach that includes multiband effects due to the spin-orbit coupling and self-consistent screening of the electron-hole Coulomb interaction. We demonstrate that the transition temperature observed in the double TMD monolayers, which is remarkably high relative to the other systems, is the result of (i) the large electron and hole effective masses in TMDs, (ii) the large TMD band gaps, and (iii) the presence of multiple superfluid condensates in the TMD system. The net effect is that the superfluidity is strong across a wide range of densities, which leads to high transition temperatures that extend as high as TBKT=150 K. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000523711200017 |
Publication Date |
2020-03-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2410-3896 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
13 |
Open Access |
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Notes |
; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl), the Methusalem Foundation and the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168658 |
Serial |
6636 |
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Author |
Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. |
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Title |
Transposing testing from lab to on-site environment : a case of cocaine powder sampling |
Type |
P3 Proceeding |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
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Abstract |
This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing. |
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Wos |
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Series Editor |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
978-94-6384-131-3 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169896 |
Serial |
6637 |
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Author |
Chaves, A.; Moura, V.N.; Linard, F.J.A.; Covaci, L.; Milošević, M.V. |
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Title |
Tunable magnetic focusing using Andreev scattering in superconductor-graphene hybrid devices |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
128 |
Issue |
12 |
Pages |
124303 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
We perform the wavepacket dynamics simulation of a graphene-based device where propagating electron trajectories are tamed by an applied magnetic field toward a normal/superconductor interface. The magnetic field controls the incidence angle of the incoming electronic wavepacket at the interface, which results in the tunable electron-hole ratio in the reflected wave function due to the angular dependence of the Andreev reflection. Here, mapped control of the quasiparticle trajectories by the external magnetic field not only defines an experimental probe for fundamental studies of the Andreev reflection in graphene but also lays the foundation for further development of magnetic focusing devices based on nanoengineered superconducting two-dimensional materials. |
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Place of Publication |
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Wos |
000576393200002 |
Publication Date |
2020-09-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the Brazilian Council for Research (CNPq) through the PRONEX/FUNCAP and PQ programs and by the Research Foundation-Flanders (FWO). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:172730 |
Serial |
6639 |
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Author |
Bafekry, A.; Neek-Amal, M. |
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Title |
Tuning the electronic properties of graphene-graphitic carbon nitride heterostructures and heterojunctions by using an electric field |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
8 |
Pages |
085417-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Integration of graphene-based two-dimensional materials is essential for nanoelectronics applications. Using density-functional theory, we systematically investigate the electronic properties of vertically stacked graphene-graphitic carbon nitrides (GE/GCN). We also studied the covalently lateral stitched graphene-graphitic carbon nitrides (GE-GCN heterojunctions). The effects of perpendicular electric field on the electronic properties of six different heterostructures, i.e., (i) one layer of GE on top of a layer of CnNm with (n, m) = (3,1), (3,4), and (4,3) and (ii) three heterostructures CnNm/Cn'Nm', where (n, m) not equal (n', m') are elucidated. The most important calculated features are (i) the systems GE/C3N4, C3N/C3N4, GE-C3N, GE-C4N3, and C3N-C3N4 exhibit semiconducting characteristics having small band gaps of Delta(0)=20, 250, 100, 100, 80 meV, respectively while (ii) the systems GE/C4N3, C3N/C4N3, and C3N-C4N3 show ferromagnetic-metallic properties. In particular, we found that, in semiconducting heterostructures, the band gap increases nontrivially with increasing the absolute value of the applied perpendicular electric field. This work is useful for designing heterojunctions and heterostructures made of graphene and other two-dimensional materials such as those proposed in recent experiments [X. Liu and M. C. Hersam Sci. Adv. 5, 6444 (2019)]. |
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Place of Publication |
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Wos |
000515659700007 |
Publication Date |
2020-02-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
24 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:167760 |
Serial |
6640 |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
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Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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Volume |
13 |
Issue |
6 |
Pages |
064046-64049 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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Wos |
000540915800003 |
Publication Date |
2020-06-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
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| |
Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Neek-Amal, M.; Peeters, F.M. |
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| |
Title |
Two-dimensional graphitic carbon nitrides: strain-tunable ferromagnetic ordering |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
101 |
Issue |
16 |
Pages |
165407-165408 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principle calculations, we systematically study strain tuning of the electronic properties of two- dimensional graphitic carbon nitride nanosheets with empirical formula CnNm. We found the following: (i) the ferromagnetic ordered state in the metal-free systems (n, m) = (4,3), (10,9), and (14,12) remains stable in the presence of strain of about 6%. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the p(z) orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain. |
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Wos |
000523630200012 |
Publication Date |
2020-04-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
27 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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| |
Call Number |
UA @ admin @ c:irua:168560 |
Serial |
6643 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M. |
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Title |
Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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| |
Volume |
10 |
Issue |
53 |
Pages |
31894-31900 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure.Ab initiomolecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.4 eV. Our results show that the indirect bandgap decreases as the number of layers increases, and when the number of layers is more than six layers, direct-to-indirect bandgap switching occurs. The SiBi bilayer is found to be very sensitive to an E-field. The bandgap monotonically decreases in response to uniaxial and biaxial compressive strain, and reaches 0.2 eV at 5%, while at 6%, the semiconductor becomes a metal. For both uniaxial and biaxial tensile strains, the material remains a semiconductor and indirect-to-direct bandgap transition occurs at a strain of 3%. Compared to a SiBi monolayer with a layer thickness of 4.89 angstrom, the bandgap decreases with either increasing or decreasing layer thickness, and at a thicknesses of 4.59 to 5.01 angstrom, the semiconductor-to-metal transition happens. In addition, under pressure, the semiconducting character of the SiBi bilayer with a 0.25 eV direct bandgap is preserved. Our results demonstrate that the SiBi nanosheet is a promising candidate for designing high-speed low-dissipation devices. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000565206400027 |
Publication Date |
2020-09-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.9 |
Times cited |
8 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant, funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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| |
Call Number |
UA @ admin @ c:irua:172045 |
Serial |
6644 |
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| Permanent link to this record |
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Author |
Jorgensen, M.; Shea, P.T.; Tomich, A.W.; Varley, J.B.; Bercx, M.; Lovera, S.; Cerny, R.; Zhou, W.; Udovic, T.J.; Lavallo, V.; Jensen, T.R.; Wood, B.C.; Stavila, V. |
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Title |
Understanding superionic conductivity in lithium and sodium salts of weakly coordinating closo-hexahalocarbaborate anions |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemistry of materials |
Abbreviated Journal |
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| |
Volume |
32 |
Issue |
4 |
Pages |
1475-1487 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Solid-state ion conductors based on closo-polyborate anions combine high ionic conductivity with a rich array of tunable properties. Cation mobility in these systems is intimately related to the strength of the interaction with the neighboring anionic network and the energy for reorganizing the coordination polyhedra. Here, we explore such factors in solid electrolytes with two anions of the weakest coordinating ability, [HCB11H5Cl6](-) and [HCB11H5Br6](-), and a total of 11 polymorphs are identified for their lithium and sodium salts. Our approach combines ab initio molecular dynamics, synchrotron X-ray powder diffraction, differential scanning calorimetry, and AC impedance measurements to investigate their structures, phase-transition behavior, anion orientational mobilities, and ionic conductivities. We find that M(HCB11H5X6) (M = Li, Na, X = Cl, Br) compounds exhibit order-disorder polymorphic transitions between 203 and 305 degrees C and display Li and Na superionic conductivity in the disordered state. Through detailed analysis, we illustrate how cation disordering in these compounds originates from a competitive interplay among the lattice symmetry, the anion reorientational mobility, the geometric and electronic asymmetry of the anion, and the polarizability of the halogen atoms. These factors are compared to other closo-polyborate-based ion conductors to suggest guidelines for optimizing the cation-anion interaction for fast ion mobility. This study expands the known solid-state poly(carba)borate-based materials capable of liquid-like ionic conductivities, unravels the mechanisms responsible for fast ion transport, and provides insights into the development of practical superionic solid electrolytes. |
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Place of Publication |
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Language |
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Wos |
000517351300014 |
Publication Date |
2020-01-23 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
; The authors gratefully acknowledge support from the Hydrogen Materials-Advanced Research Consortium (HyMARC), established as part of the Energy Materials Network under the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract no. AC04-94AL85000. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract no. DE-NA-0003525. A portion of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract no. ACS2-07NA27344. We also gratefully thank Kyoung Kweon for useful discussions. The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Neither the United States Government nor any agency thereof nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. The Danish council for independent research, technology and production, HyNanoBorN (4181-00462) and SOS-MagBat (9041-00226B) and NordForsk, The Nordic Neutron Science Program, project FunHy (81942), and the Carlsberg Foundation are acknowledged for funding. Affiliation with the Center for Integrated Materials Research (iMAT) at Aarhus University is gratefully acknowledged. V.L. acknowledges the NSF for partial support of this project (DMR-1508537). The authors would like to thank the Swiss-Norwegian beamlines (BM01) at the ESRF, Grenoble, for the help with the data collection, DESY for access to Petra III, at beamline P02.1, and Diamond for access to beamline I11. ; |
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:167754 |
Serial |
6645 |
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| Permanent link to this record |
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Author |
Han, Y.; Zeng, Y.; Hendrickx, M.; Hadermann, J.; Stephens, P.W.; Zhu, C.; Grams, C.P.; Hemberger, J.; Frank, C.; Li, S.; Wu, M.X.; Retuerto, M.; Croft, M.; Walker, D.; Yao, D.-X.; Greenblatt, M.; Li, M.-R. |
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Title |
Universal a-cation splitting in LiNbO₃-type structure driven by intrapositional multivalent coupling |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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| |
Volume |
142 |
Issue |
15 |
Pages |
7168-7178 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Understanding the electric dipole switching in multiferroic materials requires deep insight of the atomic-scale local structure evolution to reveal the ferroelectric mechanism, which remains unclear and lacks a solid experimental indicator in high-pressure prepared LiNbO3-type polar magnets. Here, we report the discovery of Zn-ion splitting in LiNbO3-type Zn2FeNbO6 established by multiple diffraction techniques. The coexistence of a high-temperature paraelectric-like phase in the polar Zn2FeNbO6 lattice motivated us to revisit other high-pressure prepared LiNbO3-type A(2)BB'O-6 compounds. The A-site atomic splitting (similar to 1.0-1.2 angstrom between the split-atom pair) in B/B'-mixed Zn2FeTaO6 and O/N-mixed ZnTaO2N is verified by both powder X-ray diffraction structural refinements and high angle annular dark field scanning transmission electron microscopy images, but is absent in single-B-site ZnSnO3. Theoretical calculations are in good agreement with experimental results and suggest that this kind of A-site splitting also exists in the B-site mixed Mn-analogues, Mn2FeMO6 (M = Nb, Ta) and anion-mixed MnTaO2N, where the smaller A-site splitting (similar to 0.2 angstrom atomic displacement) is attributed to magnetic interactions and bonding between A and B cations. These findings reveal universal A-site splitting in LiNbO3-type structures with mixed multivalent B/B', or anionic sites, and the splitting-atomic displacement can be strongly suppressed by magnetic interactions and/or hybridization of valence bands between d electrons of the A- and B-site cations. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000526300600046 |
Publication Date |
2020-03-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the National Science Foundation of China (NSFC-21875287), the Program for Guangdong Introducing Innovative and Entrepreneurial Teams (2017ZT07C069), and an NSF-DMR-1507252 grant (U.S.). Use of the NSLS, Brookhaven National Laboratory, was supported by the DOE BES (DE-AC02-98CH10886). M.R. is thankful for the Spanish Juan de la Cierva grant FPDI-2013-17582. Y.Z. and D.-X.Y. are supported by NKRDPC-2018YFA0306001, NKRDPC-2017YFA0206203, NSFC-11974432, NSFG-2019A1515011337, the National Supercomputer Center in Guangzhou, and the Leading Talent Program of Guangdong Special Projects. Work on IOP, CAS, was supported by NSFC and MOST grants. A portion of this research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. J.H. and M.H. thank the FWO for support for the electron microscopy studies through grant G035619N. We thank beamline BL14B1 (Shanghai Synchrotron Radiation Facility) for providing beam time and help during the experiments. ; |
Approved |
Most recent IF: 15; 2020 IF: 13.858 |
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Call Number |
UA @ admin @ c:irua:170294 |
Serial |
6646 |
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| Permanent link to this record |
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Author |
Yu, W.-B.; Hu, Z.-Y.; Jin, J.; Yi, M.; Yan, M.; Li, Y.; Wang, H.-E.; Gao, H.-X.; Mai, L.-Q.; Hasan, T.; Xu, B.-X.; Peng, D.-L.; Van Tendeloo, G.; Su, B.-L. |
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Title |
Unprecedented and highly stable lithium storage capacity of (001) faceted nanosheet-constructed hierarchically porous TiO₂/rGO hybrid architecture for high-performance Li-ion batteries |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
National Science Review |
Abbreviated Journal |
Natl Sci Rev |
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| |
Volume |
7 |
Issue |
6 |
Pages |
1046-1058 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Active crystal facets can generate special properties for various applications. Herein, we report a (001) faceted nanosheet-constructed hierarchically porous TiO2/rGO hybrid architecture with unprecedented and highly stable lithium storage performance. Density functional theory calculations show that the (001) faceted TiO2 nanosheets enable enhanced reaction kinetics by reinforcing their contact with the electrolyte and shortening the path length of Li+ diffusion and insertion-extraction. The reduced graphene oxide (rGO) nanosheets in this TiO2/rGO hybrid largely improve charge transport, while the porous hierarchy at different length scales favors continuous electrolyte permeation and accommodates volume change. This hierarchically porous TiO2/rGO hybrid anode material demonstrates an excellent reversible capacity of 250 mAh g(-1) at 1 C (1 C = 335 mA g(-1)) at a voltage window of 1.0-3.0 V. Even after 1000 cycles at 5 C and 500 cycles at 10 C, the anode retains exceptional and stable capacities of 176 and 160 mAh g(-1), respectively. Moreover, the formed Li2Ti2O4 nanodots facilitate reversed Li+ insertion-extraction during the cycling process. The above results indicate the best performance of TiO2-based materials as anodes for lithium-ion batteries reported in the literature. |
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Place of Publication |
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Language |
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Wos |
000544175300013 |
Publication Date |
2020-02-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2095-5138 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
20.6 |
Times cited |
3 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by the National Key R&D Program of China (2016YFA0202602 and 2016YFA0202603), the National Natural Science Foundation of China (U1663225) and Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52). ; |
Approved |
Most recent IF: 20.6; 2020 IF: 8.843 |
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Call Number |
UA @ admin @ c:irua:170776 |
Serial |
6648 |
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Author |
Mehta, A.N.; Gauquelin, N.; Nord, M.; Orekhov, A.; Bender, H.; Cerbu, D.; Verbeeck, J.; Vandervorst, W. |
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Title |
Unravelling stacking order in epitaxial bilayer MX₂ using 4D-STEM with unsupervised learning |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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Volume |
31 |
Issue |
44 |
Pages |
445702 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Following an extensive investigation of various monolayer transition metal dichalcogenides (MX2), research interest has expanded to include multilayer systems. In bilayer MX2, the stacking order strongly impacts the local band structure as it dictates the local confinement and symmetry. Determination of stacking order in multilayer MX(2)domains usually relies on prior knowledge of in-plane orientations of constituent layers. This is only feasible in case of growth resulting in well-defined triangular domains and not useful in-case of closed layers with hexagonal or irregularly shaped islands. Stacking order can be discerned in the reciprocal space by measuring changes in diffraction peak intensities. Advances in detector technology allow fast acquisition of high-quality four-dimensional datasets which can later be processed to extract useful information such as thickness, orientation, twist and strain. Here, we use 4D scanning transmission electron microscopy combined with multislice diffraction simulations to unravel stacking order in epitaxially grown bilayer MoS2. Machine learning based data segmentation is employed to obtain useful statistics on grain orientation of monolayer and stacking in bilayer MoS2. |
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Place of Publication |
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Language |
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Wos |
000561424400001 |
Publication Date |
2020-07-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.5 |
Times cited |
13 |
Open Access |
OpenAccess |
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Notes |
; J.V. acknowledges funding from FLAG-ERA JTC2017 project 'Graph-Eye'. N.G. acknowledges funding from GOA project 'Solarpaint' of the University of Antwerp. This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 823717-ESTEEM3. 4D STEM data was acquired on a hybrid pixel detector funded with a Hercules fund 'Direct electron detector for soft matter TEM' from the Flemish Government. M. N. acknowledges funding from a Marie Curie Fellowship agreement No 838001. We thank Dr Jiongjiong Mo and Dr Benjamin Groven for developing the CVD-MoS<INF>2</INF> growth on sapphire and providing the material used in this article. ; |
Approved |
Most recent IF: 3.5; 2020 IF: 3.44 |
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Call Number |
UA @ admin @ c:irua:171119 |
Serial |
6649 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. |
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Title |
Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000543344800001 |
Publication Date |
2020-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:169754 |
Serial |
6651 |
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Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
508 |
Issue |
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Pages |
144937-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
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Wos |
000516818700040 |
Publication Date |
2019-12-24 |
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ISSN |
0169-4332 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
10 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
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Author |
Asfora, V.K.; Bueno, C.C.; de Barros, V.M.; Khoury, H.; Van Grieken, R. |
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Title |
X-ray spectrometry applied for characterization of bricks of Brazilian historical sites |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
X-Ray Spectrometry |
Abbreviated Journal |
X-Ray Spectrom |
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Volume |
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Pages |
1-8 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
This paper presents the results of X-ray fluorescence (XRF) analysis of bricks sampled from historical places in Pernambuco, a state in the northeastern region of Brazil. In this study, twenty bricks found in historical sites were analyzed. Two bricks made in the 17th century, presumably used as ballast in ships coming from Holland, five locally manufactured bricks: one from 18th century, three from 19th century, and one from 20th century, and thirteen bricks collected from a recent Archeological investigation of Alto da Se, in the town of Olinda. Qualitative determination of the chemical elements present in the samples was undertaken using a self-assembled portable XRF system based on a compact X-ray tube and a thermoelectrically cooled Si-PIN photodiode system, both commercially available. X-ray diffraction analysis was also carried out to assess the crystalline mineral phases present in the bricks. The results showed that quartz (SiO2) is the major mineral content in all bricks. Although less expressive in the XRD patterns, mineral phases of illite, kaolinite, anorthite, and rutile are also identified. The trace element distribution patterns of the bricks, determined by the XRF technique, is dominated by Fe and, in decreasing order, by K, Ti, Ca, Mn, Zr, Rb, Sr, Cr, and Y with slight differences among them. Analyses of the chemical compositional features of the bricks, evaluated by principal component analysis of the XRF datasets, allowed the samples to be grouped into five clusters with similar chemical composition. These cluster groups were able to identify both age and manufacturing sites. Dutch bricks prepared with different geological clays compositions were defined. |
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Wos |
000568830300001 |
Publication Date |
2020-09-17 |
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Edition |
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ISSN |
0049-8246 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.2 |
Times cited |
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Notes |
; The authors are grateful to CNPQ (Process: 305903/2011-0 and 407458/2013-1) for providing funds to carry out the present work and for supporting a visitor professor to UFPE through the program science without frontier. The authors also thank Mr. Roberto Araujo from the Center of Advanced Studies on Integrated Environmental Protection-CECI that made available the bricks to be analyzed. ; |
Approved |
Most recent IF: 1.2; 2020 IF: 1.298 |
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Call Number |
UA @ admin @ c:irua:171960 |
Serial |
6654 |
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Author |
Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. |
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Title |
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Materials today energy |
Abbreviated Journal |
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Volume |
16 |
Issue |
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Pages |
Unsp 100392-8 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems. |
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Wos |
000539083500049 |
Publication Date |
2020-02-21 |
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ISSN |
2468-6069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.3 |
Times cited |
13 |
Open Access |
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Notes |
; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 9.3; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:169752 |
Serial |
6655 |
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Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
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Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
534 |
Issue |
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Pages |
147607 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
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Wos |
000582367700045 |
Publication Date |
2020-08-20 |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
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