|
Records |
Links |
|
Author |
Yagmurcukardes, M. |
|
|
Title |
Stable anisotropic single-layer of ReTe₂ : a first principles prediction |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Turkish Journal of Physics |
Abbreviated Journal |
|
|
|
Volume |
44 |
Issue |
5 |
Pages |
450-457 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2. Electronically, single-layer ReTe2 is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000585330600004 |
Publication Date |
2020-09-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1300-0101 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
; Computational resources were provided by the Scientific and Technological Research Council of Turkey (TUBITAK) Turkish Academic Network and Information Center (ULAKBIM), High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and by Flemish Supercomputer Center (VSC). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:174296 |
Serial |
6698 |
|
Permanent link to this record |
|
|
|
|
Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
|
|
Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
538 |
Issue |
|
Pages |
148064 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000595860900001 |
Publication Date |
2020-10-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
|
|
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
|
Permanent link to this record |
|
|
|
|
Author |
Pandey, T.; Covaci, L.; Peeters, F.M. |
|
|
Title |
Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Carbon |
Abbreviated Journal |
Carbon |
|
|
Volume |
171 |
Issue |
|
Pages |
551-559 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
|
Abstract |
The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000598371500058 |
Publication Date |
2020-09-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0008-6223 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.337 |
Times cited |
15 |
Open Access |
OpenAccess |
|
|
Notes |
; 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 Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; |
Approved |
Most recent IF: 6.337 |
|
|
Call Number |
UA @ admin @ c:irua:175014 |
Serial |
6700 |
|
Permanent link to this record |
|
|
|
|
Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
|
|
Title |
Two distinctive regimes in the charge transport of a magnetic topological ultra thin film |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
|
|
Volume |
22 |
Issue |
12 |
Pages |
123004 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000596436300001 |
Publication Date |
2020-11-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
|
|
|
Notes |
; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.786 |
|
|
Call Number |
UA @ admin @ c:irua:174387 |
Serial |
6701 |
|
Permanent link to this record |
|
|
|
|
Author |
Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V. |
|
|
Title |
Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
527 |
Issue |
|
Pages |
146851-17 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT) |
|
|
Abstract |
While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000564205300003 |
Publication Date |
2020-06-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.7 |
Times cited |
5 |
Open Access |
OpenAccess |
|
|
Notes |
; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:169722 |
Serial |
6712 |
|
Permanent link to this record |
|
|
|
|
Author |
Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M. |
|
|
Title |
Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
|
|
Volume |
59 |
Issue |
19 |
Pages |
14058-14069 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000580381700028 |
Publication Date |
2020-09-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0020-1669 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
|
Impact Factor |
4.6 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
|
|
Call Number |
UA @ admin @ c:irua:174331 |
Serial |
6714 |
|
Permanent link to this record |
|
|
|
|
Author |
Ejsmont, A.; Andreo, J.; Lanza, A.; Galarda, A.; Macreadie, L.; Wuttke, S.; Canossa, S.; Ploetz, E.; Goscianska, J. |
|
|
Title |
Applications of reticular diversity in metal-organic frameworks : an ever-evolving state of the art |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Coordination Chemistry Reviews |
Abbreviated Journal |
Coordin Chem Rev |
|
|
Volume |
430 |
Issue |
|
Pages |
213655 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Metal-organic frameworks (MOFs) are exciting materials due to their extensive applicability in a multitude of modern technological fields. Their most prominent characteristic and primary origin of their widespread success is the exceptional variety of their structures, which we termed 'reticular diversity'. Naturally, the ever-emerging applications of MOFs made it increasingly common that researchers from various areas delve into reticular chemistry to overcome their scientific challenges. This confers a crucial role to comprehensive overviews capable of providing newcomers with the knowledge of the state of the art, as well as with the key physics and chemistry considerations needed to design MOFs for a specific application. In this review, we commit to this purpose by outlining the fundamental understanding needed to carefully navigate MOFs' reticular diversity in their main fields of application, namely hostguest chemistry, chemical sensing, electronics, photophysics, and catalysis. Such knowledge and a meticulous, open-minded approach to the design of MOFs paves the way for their most innovative and successful applications, and for the global advancement of the research areas they are employed in. (C) 2020 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000615299000008 |
Publication Date |
2020-12-13 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0010-8545 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
13.324 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 13.324 |
|
|
Call Number |
UA @ admin @ c:irua:176731 |
Serial |
6715 |
|
Permanent link to this record |
|
|
|
|
Author |
Frolov, A.S.; Sanchez-Barriga, J.; Callaert, C.; Hadermann, J.; Fedorov, A., V; Usachov, D.Y.; Chaika, A.N.; Walls, B.C.; Zhussupbekov, K.; Shvets, I., V.; Muntwiler, M.; Amati, M.; Gregoratti, L.; Varykhalov, A.Y.; Rader, O.; Yashina, L., V. |
|
|
Title |
Atomic and electronic structure of a multidomain GeTe crystal |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
|
|
Volume |
14 |
Issue |
12 |
Pages |
16576-16589 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Renewed interest in the ferroelectric semi-conductor germanium telluride was recently triggered by the direct observation of a giant Rashba effect and a 30-year-old dream about a functional spin field-effect transistor. In this respect, all-electrical control of the spin texture in this material in combination with ferroelectric properties at the nanoscale would create advanced functionalities in spintronics and data information processing. Here, we investigate the atomic and electronic properties of GeTe bulk single crystals and their (111) surfaces. We succeeded in growing crystals possessing solely inversion domains of similar to 10 nm thickness parallel to each other. Using HAADF-TEM we observe two types of domain boundaries, one of them being similar in structure to the van der Waals gap in layered materials. This structure is responsible for the formation of surface domains with preferential Te-termination (similar to 68%) as we determined using photoelectron diffraction and XPS. The lateral dimensions of the surface domains are in the range of similar to 10-100 nm, and both Ge- and Te-terminations reveal no reconstruction. Using spin-ARPES we establish an intrinsic quantitative relationship between the spin polarization of pure bulk states and the relative contribution of different terminations, a result that is consistent with a reversal of the spin texture of the bulk Rashba bands for opposite configurations of the ferroelectric polarization within individual nanodomains. Our findings are important for potential applications of ferroelectric Rashba semiconductors in nonvolatile spintronic devices with advanced memory and computing capabilities at the nanoscale. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000603308800022 |
Publication Date |
2020-11-02 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1936-0851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
17.1 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
|
|
Call Number |
UA @ admin @ c:irua:175027 |
Serial |
6716 |
|
Permanent link to this record |
|
|
|
|
Author |
Ding, L.; Zhao, L.; Weng, Y.; Schryvers, D.; Liu, Q.; Idrissi, H. |
|
|
Title |
Atomic-scale investigation of the heterogeneous precipitation in the E (Al₁₈Mg₃Cr₂) dispersoid of 7075 aluminum alloy |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Alloys And Compounds |
Abbreviated Journal |
J Alloy Compd |
|
|
Volume |
851 |
Issue |
|
Pages |
156890 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The heterogeneous precipitation of the eta (MgZn2) phase on the E (Al18Mg3Cr2) dispersoids of the 7075 aluminum alloy was systematically investigated by atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and energy dispersive X-ray spectrometry (EDX). It is found that coarse B particles are heterogeneously precipitated at the E particle interface after water quenching and isothermal aging at 120 degrees C. The incoherent E/Al interface is responsible for the high tendency of heterogeneous precipitation of the B phase. Two different orientation relationships (ORs) between the eta, E and Al matrix are identified: OR1 [2 (11) over bar0](eta)[011](E)//[(1) over bar 12](Al), (01 (1) over bar0)(eta)//(13 (3) over bar)(E)//(201)(Al), OR2 [(1) over bar 12](E)//[0001](eta)//[011](Al), (01 (1) over bar0 )(eta)//(220)(E)//(34 (4) over bar)(Al). The eta phase is preferential to nucleate along the {111}(E) or the {220}(E) planes, depending on its OR. The heterogeneous nucleation of B phase on the E particle could stabilize the E/Al interface by introducing a coherent E/eta interface, which increases the drive force of heterogeneous precipitation. The reorientation of eta phase and mutual diffusion of solute atoms could assist the coherency of the E/eta interface. The present results suggest that increasing the coherency of the E/Al interface is a promising method to suppress the heterogeneous precipitation of the eta phase. (C) 2020 Elsevier B.V. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000579868900103 |
Publication Date |
2020-08-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0925-8388 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.133 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.133 |
|
|
Call Number |
UA @ admin @ c:irua:173503 |
Serial |
6717 |
|
Permanent link to this record |
|
|
|
|
Author |
Rivera Julio, J. |
|
|
Title |
Cálculos ab initio de sistemas 2D y de baja dimensionalidad |
Type |
Doctoral thesis |
|
Year |
2021 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
137 p. |
|
|
Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
|
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:176996 |
Serial |
6718 |
|
Permanent link to this record |
|
|
|
|
Author |
Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M. |
|
|
Title |
Confinement and edge effects on atomic collapse in graphene nanoribbons |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
103 |
Issue |
3 |
Pages |
035426 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000610779200008 |
Publication Date |
2021-01-22 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited |
10 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ admin @ c:irua:176585 |
Serial |
6719 |
|
Permanent link to this record |
|
|
|
|
Author |
Zhao, H.; Li, C.-F.; Yong, X.; Kumar, P.; Palma, B.; Hu, Z.-Y.; Van Tendeloo, G.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z.; Kibria, M.G.; Hu, J. |
|
|
Title |
Coproduction of hydrogen and lactic acid from glucose photocatalysis on band-engineered Zn1-xCdxS homojunction |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
iScience |
Abbreviated Journal |
|
|
|
Volume |
24 |
Issue |
2 |
Pages |
102109 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Photocatalytic transformation of biomass into value-added chemicals coupled with co-production of hydrogen provides an explicit route to trap sunlight into the chemical bonds. Here, we demonstrate a rational design of Zn1-xCdxS solidsolution homojunction photocatalyst with a pseudo-periodic cubic zinc blende (ZB) and hexagonal wurtzite (WZ) structure for efficient glucose conversion to simultaneously produce hydrogen and lactic acid. The optimized Zn0.6Cd0.4S catalyst consists of a twinning superlattice, has a tuned bandgap, and displays excellent efficiency with respect to hydrogen generation (690 +/- 27.6 mu mol.h(-1).g(cat).(-1)), glucose conversion (similar to 90%), and lactic acid selectivity (similar to 87%) without any co-catalyst under visible light irradiation. The periodic WZ/ZB phase in twinning superlattice facilitates better charge separation, while superoxide radical (center dot O-2(-)) and photogenerated holes drive the glucose transformation and water oxidation reactions, respectively. This work demonstrates that rational photocatalyst design could realize an efficient and concomitant production of hydrogen and value-added chemicals from glucose photocatalysis. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000621266700080 |
Publication Date |
2021-01-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2589-0042 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:176744 |
Serial |
6720 |
|
Permanent link to this record |
|
|
|
|
Author |
Ding, L.; Jidkova, S.; Greuter, M.J.W.; Van Herck, K.; Goossens, M.; Martens, P.; de Bock, G.H.; Van Hal, G. |
|
|
Title |
Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
International journal for equity in health |
Abbreviated Journal |
|
|
|
Volume |
19 |
Issue |
1 |
Pages |
212 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO) |
|
|
Abstract |
Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000595753100002 |
Publication Date |
2020-11-27 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:174374 |
Serial |
6721 |
|
Permanent link to this record |
|
|
|
|
Author |
Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H. |
|
|
Title |
Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
|
|
Volume |
12 |
Issue |
1 |
Pages |
962 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between single arm dislocation sources (SASs), often present in nanotwinned FCC metals, and CTB are still not well understood. Here, quantitative in-situ transmission electron microscopy (TEM) observations of these mechanisms under tensile loading are performed on submicron Ni bi-crystal. We report that the absorption of curved screw dislocations at the CTB leads to the formation of constriction nodes connecting pairs of twinning dislocations at the CTB plane in agreement with large scale 3D atomistic simulations. The coordinated motion of the twinning dislocation pairs due to the presence of the nodes leads to a unique CTB sliding mechanism, which plays an important role in initiating the fracture process at a CTB ledge. TEM observations of the interactions between non-screw dislocations and the CTB highlight the importance of the synergy between the repulsive force of the CTB and the back stress from SASs when the interactions occur in small volumes. Interactions of dislocations with coherent twin boundaries contribute to strength and ductility in metals, but investigating the interaction mechanisms is challenging. Here the authors unravel these mechanisms through quantitative in-situ transmission electron microscopy observations in nickel bi-crystal samples under tensile loading. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000620142700024 |
Publication Date |
2021-02-11 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
12.124 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 12.124 |
|
|
Call Number |
UA @ admin @ c:irua:176680 |
Serial |
6722 |
|
Permanent link to this record |
|
|
|
|
Author |
Chen, L.; Elibol, K.; Cai, H.; Jiang, C.; Shi, W.; Chen, C.; Wang, H.S.; Wang, X.; Mu, X.; Li, C.; Watanabe, K.; Taniguchi, T.; Guo, Y.; Meyer, J.C.; Wang, H. |
|
|
Title |
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
|
|
Volume |
8 |
Issue |
2 |
Pages |
024001 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. These properties of the h-BN multilayer are mainly determined by its lattice structure. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy. It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA ' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair direction, and their formation mechanism was further explored by molecular dynamics simulations. Our findings provide a deep insight about the microstructure of h-BN and shed light on the structural design/electronic modulations of two-dimensional crystals. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000605937500001 |
Publication Date |
2020-12-16 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
6.937 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 6.937 |
|
|
Call Number |
UA @ admin @ c:irua:174950 |
Serial |
6723 |
|
Permanent link to this record |
|
|
|
|
Author |
Herzog, M.J.; Gauquelin, N.; Esken, D.; Verbeeck, J.; Janek, J. |
|
|
Title |
Facile dry coating method of high-nickel cathode material by nanostructured fumed alumina (Al2O3) improving the performance of lithium-ion batteries |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Energy technology |
Abbreviated Journal |
|
|
|
Volume |
9 |
Issue |
4 |
Pages |
2100028 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Surface coating is a crucial method to mitigate the aging problem of high-Ni cathode active materials (CAMs). By avoiding the direct contact of the CAM and the electrolyte, side reactions are hindered. Commonly used techniques like wet or ALD coating are time consuming and costly. Therefore, a more cost-effective coating technique is desirable. Herein, a facile and fast dry powder coating process for CAMs with nanostructured fumed metal oxides are reported. As the model case, the coating of high-Ni NMC (LiNi0.7Mn0.15Co0.15O2) by nanostructured fumed Al2O3 is investigated. A high coverage of the CAM surface with an almost continuous coating layer is achieved, still showing some porosity. Electrochemical evaluation shows a significant increase in capacity retention, cycle life and rate performance of the coated NMC material. The coating layer protects the surface of the CAM successfully and prevents side reactions, resulting in reduced solid electrolyte interface (SEI) formation and charge transfer impedance during cycling. A mechanism on how the coating layer enhances the cycling performance is hypothesized. The stable coating layer effectively prevents crack formation and particle disintegration of the NMC. In depth analysis indicates partial formation of LixAl2O3/LiAlO2 in the coating layer during cycling, enhancing lithium ion diffusivity and thus, also the rate performance. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000621000700001 |
Publication Date |
2021-01-23 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2194-4296; 2194-4288 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
25 |
Open Access |
OpenAccess |
|
|
Notes |
The authors would like to thank Erik Peldszus and Steve Rienecker for the support with scanning electron microscopy and X-ray photoelectron spectroscopy analysis. The Qu-Ant-EM microscope and the direct electron detector were partly funded by the Hercules fund from the Flemish Government. N.G. and J.V. acknowledge funding from GOA project “Solarpaint” of the University of Antwerp. Funding from the Flemish Research Fund (FWO) project G0F1320N is acknowledged.; Open access funding enabled and organized by Projekt DEAL. |
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:176670 |
Serial |
6724 |
|
Permanent link to this record |
|
|
|
|
Author |
Sun, M.-H.; Zhou, J.; Hu, Z.-Y.; Chen, L.-H.; Li, L.-Y.; Wang, Y.-D.; Xie, Z.-K.; Turner, S.; Van Tendeloo, G.; Hasan, T.; Su, B.-L. |
|
|
Title |
Hierarchical zeolite single-crystal reactor for excellent catalytic efficiency |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Matter |
Abbreviated Journal |
|
|
|
Volume |
3 |
Issue |
4 |
Pages |
1226-1245 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
As a size- and shape-selective catalyst, zeolites are widely used in petroleum and fine-chemicals processing. However, their small micropores severely hinder molecular diffusion and are sensitive to coke formation. Hierarchically porous zeolite single crystals with fully interconnected, ordered, and tunable multimodal porosity at macro-, meso-, and microlength scale, like in leaves, offer the ideal solution. However, their synthesis remains highly challenging. Here, we report a versatile confined zeolite crystallization process to achieve these superior properties. Such zeolite single crystals lead to significantly improved mass transport properties by shortening the diffusion length while maintaining shape-selective properties, endowing them with a high efficiency of zeolite crystals, enhanced catalytic activities and lifetime, highly reduced coke formation, and reduced deactivation rate in bulky-molecule reactions and methanol-to-olefins process. Their industrial utilization can lead to the design of innovative and intensified reactors and processes with highly enhanced efficiency and minimum energy consumption. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000581132600021 |
Publication Date |
2020-08-12 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:174329 |
Serial |
6727 |
|
Permanent link to this record |
|
|
|
|
Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
|
|
Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
|
|
Volume |
541 |
Issue |
|
Pages |
148490 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000608492900003 |
Publication Date |
2020-11-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 3.387 |
|
|
Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
|
Permanent link to this record |
|
|
|
|
Author |
Kashiwar, A.; Hahn, H.; Kubel, C. |
|
|
Title |
In situ TEM observation of cooperative grain rotations and the Bauschinger effect in nanocrystalline palladium |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
|
|
Volume |
11 |
Issue |
2 |
Pages |
432 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading-unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading-unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000622951500001 |
Publication Date |
2021-02-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2079-4991 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.553 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.553 |
|
|
Call Number |
UA @ admin @ c:irua:176770 |
Serial |
6729 |
|
Permanent link to this record |
|
|
|
|
Author |
Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C. |
|
|
Title |
Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
|
|
|
Volume |
36 |
Issue |
|
Pages |
115-122 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000620584300009 |
Publication Date |
2020-12-24 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:176654 |
Serial |
6730 |
|
Permanent link to this record |
|
|
|
|
Author |
Ryabova, A.S.; Istomin, S.Y.; Dosaev, K.A.; Bonnefont, A.; Hadermann, J.; Arkharova, N.A.; Orekhov, A.S.; Sena, R.P.; Saveleva, V.A.; Kerangueven, G.; Antipov, E., V.; Savinova, E.R.; Tsirlina, G.A. |
|
|
Title |
Mn₂O₃ oxide with bixbyite structure for the electrochemical oxygen reduction reaction in alkaline media : highly active if properly manipulated |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Electrochimica Acta |
Abbreviated Journal |
Electrochim Acta |
|
|
Volume |
367 |
Issue |
|
Pages |
137378 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
We consider compositional and structural factors which can affect the activity of bixbyite alpha-Mn2O3 towards the oxygen reduction reaction (ORR) and the stability of this oxide in alkaline solution. We compare electrochemistry of undoped, Fe and Al-doped alpha-Mn2O3 with bixbyite structure and braunite Mn7SiO12 having bixbyite-related crystal structure, using the rotating disk electrode (RDE), the rotating ring-disk electrode (RRDE), and cyclic voltammetry (CV) techniques. All manganese oxides under study are stable in the potential range between the ORR onset and ca. 0.7 V vs. Reversible Hydrogen Electrode (RHE). It is found that any changes introduced in the bixbyite structure and/or composition of alpha-Mn2O3 lead to an activity drop in both the oxygen reduction and hydrogen peroxide reactions in this potential interval. For the hydrogen peroxide reduction reaction these modifications also result in a change in the nature of the rate-determining step. The obtained results confirm that due to its unique crystalline structure undoped alpha-Mn2O3 is the most ORR active (among currently available) Mn oxide catalyst and favor the assumption of the key role of the (111) surface of alpha-Mn2O3 in the very high activity of this material towards the ORR. (C) 2020 Elsevier Ltd. All rights reserved. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000607621500013 |
Publication Date |
2020-10-30 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0013-4686 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.798 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 4.798 |
|
|
Call Number |
UA @ admin @ c:irua:176080 |
Serial |
6731 |
|
Permanent link to this record |
|
|
|
|
Author |
Yin, L.; Juneja, R.; Lindsay, L.; Pandey, T.; Parker, D.S. |
|
|
Title |
Semihard iron-based permanent-magnet materials |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
|
|
Volume |
15 |
Issue |
2 |
Pages |
024012 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Permanent magnets generally require a favorable, but difficult-to-achieve combination of high magnetization, Curie point, and magnetic anisotropy. Thus there have been few, if any, viable permanent magnets developed since the 1982 discovery of Nd2Fe14B [M. Sagawa, S. Fujimura, H. Yamamoto, Y. Matsuura, and S. Hirosawa, J. Appl. Phys. 57, 4094 (1985)]. Here we point out, both by direct first-principles calculations on the iron carbides and silicides Fe5C2, Fe5SiC, and Fe7C3 as well as a discussion of recent experimental findings, that there are numerous rare-earth-free iron-rich potential permanent-magnet materials with sufficient intrinsic magnetic properties to reasonably achieve room-temperature energy products of 20-25 MG Oe. This is substantially better than the performance of the best available rare-earth-free magnets based on ferrite, as well as shape-anisotropy-employing alnico. These magnets could plausibly fill, at low cost, the present performance “gap” [J. M. D. Coey, Scr. Mater. 67, 524 (2012)] between the best rare-earth-free magnets and rare-earth magnets such as Nd2Fe14B and Sm-Co. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000614707800002 |
Publication Date |
2021-02-05 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4.808 |
Times cited |
|
Open Access |
Not_Open_Access |
|
|
Notes |
|
Approved |
Most recent IF: 4.808 |
|
|
Call Number |
UA @ admin @ c:irua:176624 |
Serial |
6734 |
|
Permanent link to this record |
|
|
|
|
Author |
Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. |
|
|
Title |
Single layer graphene controlled surface and bulk indentation plasticity in copper |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
International Journal Of Plasticity |
Abbreviated Journal |
Int J Plasticity |
|
|
Volume |
138 |
Issue |
|
Pages |
102936 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000623869800001 |
Publication Date |
2021-01-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0749-6419 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
5.702 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 5.702 |
|
|
Call Number |
UA @ admin @ c:irua:176729 |
Serial |
6735 |
|
Permanent link to this record |
|
|
|
|
Author |
Chen, B.; Gauquelin, N.; Green, R.J.; Lee, J.H.; Piamonteze, C.; Spreitzer, M.; Jannis, D.; Verbeeck, J.; Bibes, M.; Huijben, M.; Rijnders, G.; Koster, G. |
|
|
Title |
Spatially controlled octahedral rotations and metal-insulator transitions in nickelate superlattices |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
|
|
Volume |
21 |
Issue |
3 |
Pages |
1295-1302 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The properties of correlated oxides can be manipulated by forming short-period superlattices since the layer thicknesses are comparable with the typical length scales of the involved correlations and interface effects. Herein, we studied the metal-insulator transitions (MITs) in tetragonal NdNiO3/SrTiO3 superlattices by controlling the NdNiO3 layer thickness, n in the unit cell, spanning the length scale of the interfacial octahedral coupling. Scanning transmission electron microscopy reveals a crossover from a modulated octahedral superstructure at n = 8 to a uniform nontilt pattern at n = 4, accompanied by a drastically weakened insulating ground state. Upon further reducing n the predominant dimensionality effect continuously raises the MIT temperature, while leaving the antiferromagnetic transition temperature unaltered down to n = 2. Remarkably, the MIT can be enhanced by imposing a sufficiently large strain even with strongly suppressed octahedral rotations. Our results demonstrate the relevance for the control of oxide functionalities at reduced dimensions. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000619638600014 |
Publication Date |
2021-01-20 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
12.712 |
Times cited |
19 |
Open Access |
OpenAccess |
|
|
Notes |
This work is supported by the international M-ERA.NET project SIOX (project 4288). J.V. and N.G. acknowledge funding through the GOA project “Solarpaint” of the University of Antwerp. The microscope used in this work was partly funded by the Hercules Fund from the Flemish Government. D.J. acknowledges funding from FWO Project G093417N from the Flemish fund for scientific research. M.S. acknowledges funding from Slovenian Research Agency (Grants J2-9237 and P2-0091). R.J.G. acknowledges funding from the Natural Sciences and Engineering Research Council of Canada (NSERC). Part of the research described in this paper was performed at the Canadian Light Source, a national research facility of the University of Saskatchewan, which is supported by the Canada Foundation for Innovation (CFI), NSERC, the National Research Council (NRC), the Canadian Institutes of Health Research (CIHR), the Government of Saskatchewan, and the University of Saskatchewan. This work received support from the ERC CoG MINT (No. 615759) and from a PHC Van Gogh grant. M.B. thanks the French Academy of Science and the Royal Netherlands Academy of Arts and Sciences for supporting his stays in The Netherlands. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No. 823717 -ESTEEM3. |
Approved |
Most recent IF: 12.712 |
|
|
Call Number |
UA @ admin @ c:irua:176753 |
Serial |
6736 |
|
Permanent link to this record |
|
|
|
|
Author |
Samae, V.; Cordier, P.; Demouchy, S.; Bollinger, C.; Gasc, J.; Koizumi, S.; Mussi, A.; Schryvers, D.; Idrissi, H. |
|
|
Title |
Stress-induced amorphization triggers deformation in the lithospheric mantle |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nature |
Abbreviated Journal |
Nature |
|
|
Volume |
591 |
Issue |
7848 |
Pages |
82-86 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
The mechanical properties of olivine-rich rocks are key to determining the mechanical coupling between Earth's lithosphere and asthenosphere. In crystalline materials, the motion of crystal defects is fundamental to plastic flow(1-4.) However, because the main constituent of olivine-rich rocks does not have enough slip systems, additional deformation mechanisms are needed to satisfy strain conditions. Experimental studies have suggested a non-Newtonian, grain-size-sensitive mechanism in olivine involving grain-boundary sliding(5,6). However, very few microstructural investigations have been conducted on grain-boundary sliding, and there is no consensus on whether a single or multiple physical mechanisms are at play. Most importantly, there are no theoretical frameworks for incorporating the mechanics of grain boundaries in polycrystalline plasticity models. Here we identify a mechanism for deformation at grain boundaries in olivine-rich rocks. We show that, in forsterite, amorphization takes place at grain boundaries under stress and that the onset of ductility of olivine-rich rocks is due to the activation of grain-boundary mobility in these amorphous layers. This mechanism could trigger plastic processes in the deep Earth, where high-stress conditions are encountered (for example, at the brittle-plastic transition). Our proposed mechanism is especially relevant at the lithosphere-asthenosphere boundary, where olivine reaches the glass transition temperature, triggering a decrease in its viscosity and thus promoting grain-boundary sliding. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000626921700014 |
Publication Date |
2021-03-03 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0028-0836 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
40.137 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 40.137 |
|
|
Call Number |
UA @ admin @ c:irua:176656 |
Serial |
6738 |
|
Permanent link to this record |
|
|
|
|
Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
|
|
Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
|
|
Volume |
295 |
Issue |
|
Pages |
121914 |
|
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
|
Abstract |
Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000615711800013 |
Publication Date |
2020-12-17 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0022-4596 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.299 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 2.299 |
|
|
Call Number |
UA @ admin @ c:irua:176663 |
Serial |
6739 |
|
Permanent link to this record |
|
|
|
|
Author |
Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
|
|
Title |
Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
|
|
Volume |
32 |
Issue |
21 |
Pages |
215702 |
|
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
|
|
Abstract |
In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000624531500001 |
Publication Date |
2020-12-18 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0957-4484 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.44 |
Times cited |
|
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.44 |
|
|
Call Number |
UA @ admin @ c:irua:176648 |
Serial |
6740 |
|
Permanent link to this record |
|
|
|
|
Author |
Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. |
|
|
Title |
Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
Type |
A1 Journal article |
|
Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
|
|
Volume |
23 |
Issue |
2 |
Pages |
023007 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000616114900001 |
Publication Date |
2021-01-14 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.786 |
Times cited |
2 |
Open Access |
OpenAccess |
|
|
Notes |
|
Approved |
Most recent IF: 3.786 |
|
|
Call Number |
UA @ admin @ c:irua:176575 |
Serial |
6741 |
|
Permanent link to this record |
|
|
|
|
Author |
Jafarzadeh, A. |
|
|
Title |
First-principle studies of plasma-catalyst interactions for greenhouse gas conversion |
Type |
Doctoral thesis |
|
Year |
2020 |
Publication |
|
Abbreviated Journal |
|
|
|
Volume |
|
Issue |
|
Pages |
163 p. |
|
|
Keywords |
Doctoral thesis; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
|
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
|
Publication Date |
|
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
|
ISBN |
|
Additional Links |
UA library record |
|
|
Impact Factor |
|
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: NA |
|
|
Call Number |
UA @ admin @ c:irua:174073 |
Serial |
6765 |
|
Permanent link to this record |
|
|
|
|
Author |
Guo, J.; Clima, S.; Pourtois, G.; Van Houdt, J. |
|
|
Title |
Identifying alternative ferroelectric materials beyond Hf(Zr)O-₂ |
Type |
A1 Journal article |
|
Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
117 |
Issue |
26 |
Pages |
262903 |
|
|
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
A database-driven approach combined with ab initio density functional theory (DFT) simulations is used to identify and simulate alternative ferroelectric materials beyond Hf(Zr)O-2. The database-driven screening method identifies a class of wurtzite ferroelectric materials. DFT simulations of wurtzite magnesium chalcogenides, including MgS, MgSe, and MgTe, show their potential to achieve improved ferroelectric (FE) stability, simple atomistic unit cell structure, and large FE polarization. Strain engineering can effectively modulate the FE switching barrier height for facilitating FE switching. The effect of the piezoelectric property on the FE switching barrier heights is also examined. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000608049700003 |
Publication Date |
2020-12-28 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
4 |
Times cited |
|
Open Access |
|
|
|
Notes |
|
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
|
|
Call Number |
UA @ admin @ c:irua:176053 |
Serial |
6766 |
|
Permanent link to this record |