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Author Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M.
Title Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system Type A1 Journal article
Year 2020 Publication Journal Of Applied Physics Abbreviated Journal J Appl Phys
Volume 128 Issue 15 Pages 155707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000585807400004 Publication Date 2020-10-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-8979; 1089-7550 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.2 Times cited Open Access
Notes (up) ; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; Approved Most recent IF: 3.2; 2020 IF: 2.068
Call Number UA @ admin @ c:irua:173591 Serial 6571
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Author Yang, C.H.; Peeters, F.M.; Xu, W.
Title Density of states and magneto-optical conductivity of graphene in a perpendicular magnetic field Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 20 Pages 205428
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The density of states (DOS) and the optical conductivity of graphene is calculated in the presence of a perpendicular magnetic field and where scattering on charged and short-range impurities is included. The standard Kubo formula is employed where the self-energy induced by impurity scattering and the Green's function are calculated self-consistently including inter-Landau level (LL) coupling and screening effects. It is found that the scattering from those two types of impurities results in a symmetric LL broadening and asymmetric inter-LL coupling renormalizes the LL positions to lower energy. The peak position and intensity of the magneto-optical conductivity depends on the filling factor and the broadened DOS. Good agreement is found with recent cyclotron resonance measurements.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000284400700003 Publication Date 2010-11-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 39 Open Access
Notes (up) ; This work was supported by the National Natural Science Foundation of China under Grant No. 10804053, the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), and the Chinese Academy of Sciences and Department of Science and Technology of Yunnan Province. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:95543 Serial 641
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Author Yang, W.; Nelissen, K.; Kong, M.H.; Li, Y.T.; Tian, Y.M.
Title Melting properties of two-dimensional multi-species colloidal systems in a parabolic trap Type A1 Journal article
Year 2011 Publication European physical journal : B : condensed matter and complex systems Abbreviated Journal Eur Phys J B
Volume 83 Issue 4 Pages 499-505
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The angular and radial melting properties of two-dimensional classical systems consisting of different types of particles confined in a parabolic trap are studied through modified Monte Carlo simulations. A universal behavior of the angular melting process is found, which occurs in multiple steps due to shell depended melting temperatures. The melting sequence of the different shells is determined by two major factors: (1) the confinement strength which each shell is subjected to, and (2) the specific structure of each shell. Further, a continuous radial disordering of the particle types forming a single circular shell is found and analyzed. This phenomenon has never been observed before in two-dimensional mono-dispersive systems. This continuous radial disordering results from the high energy barrier between different particle types in multi-species systems.
Address
Corporate Author Thesis
Publisher Place of Publication Berlin Editor
Language Wos 000296633700013 Publication Date 2011-10-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1434-6028;1434-6036; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.461 Times cited 2 Open Access
Notes (up) ; This work was supported by the National Natural Science Foundation of China under Grant No. 11047111, the Major State Basic Research Development Program of China (973) under Grant No. 2009CB724201, the Key Science and Technology Program of Shanxi Province of China under Grant No. 20090321085, the Doctors' Initial Foundation of Taiyuan University of Science and Technology under Grant No. 20092010, the Youth Foundation of Taiyuan University of Science and Technology under Grant No. 20113020, the FWO-Vl (Belgium) and CNPq (Brazil). Part of the calculations were carried out using the CalcUA core facility of Universiteit Antwerpen (Belgium), a division of Flemish Supercomputer Center VSC, and in the Center for Computational Science of CASHIPS (China). ; Approved Most recent IF: 1.461; 2011 IF: 1.534
Call Number UA @ lucian @ c:irua:93589 Serial 1989
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Author Chen, Y.; Hong-Yu, W.; Peeters, F.M.; Shanenko, A.A.
Title Quantum-size effects and thermal response of anti-Kramer-Pesch vortex core Type A1 Journal article
Year 2015 Publication Journal of physics : condensed matter Abbreviated Journal J Phys-Condens Mat
Volume 27 Issue 27 Pages 125701
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Since the 1960's it has been well known that the basic superconductive quantities can exhibit oscillations as functions of the thickness (diameter) in superconducting nanofilms (nanowires) due to the size quantization of the electronic spectrum. However, very little is known about the effects of quantum confinement on the microscopic properties of vortices. Based on a numerical solution to the Bogoliubov-de Gennes equations, we study the quantum-size oscillations of the vortex core resulting from the sequential interchange of the Kramer-Pesch and anti-Kramer-Pesch regimes with changing nanocylinder radius. The physics behind the anti-Kramer-Pesch anomaly is displayed by utilizing a semi-analytical Anderson approximate solution. We also demonstrate that the anti-Kramer-Pesch vortex core is robust against thermal smearing and results in a distinctive two-maxima structure in the local density of states, which can be used to identify the existence of the anti-Kramer-Pesch vortex.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000351294700018 Publication Date 2015-03-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984;1361-648X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.649 Times cited 4 Open Access
Notes (up) ; This work was supported by the National Natural Science Foundation of China under Grant No. NSFC-11304134, the Flemish Science Foundation (FWO-Vl), and the Methusalem program. AAS acknowledges the support of the Brazilian agencies CNPq (grants 307552/2012-8 and 141911/2012-3) and FACEPE (APQ-0589-1.05/08). WHY acknowledges the support of Scientific Research Fund of Zhejiang Provincial Education Department (Y201120994). ; Approved Most recent IF: 2.649; 2015 IF: 2.346
Call Number c:irua:125460 Serial 2787
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Author Cao, S.; Zeng, C.Y.; Li, Y.Y.; Yao, X.; Ma, X.; Samaee, V.; Schryvers, D.; Zhang, X.P.
Title Quantitative FIB/SEM three-dimensional characterization of a unique Ni₄Ti₃ network in a porous Ni50.8Ti49.2 alloy undergoing a two-step martensitic transformation Type A1 Journal article
Year 2020 Publication Materials Characterization Abbreviated Journal Mater Charact
Volume 169 Issue Pages 110595
Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Abstract The three-dimensional (3D) nanostructure of Ni4Ti3 precipitates in a porous Ni50.8Ti49.2 alloy has been re-constructed by “Slice-and-View” in a Focused Ion Beam/Scanning Electron Microscope (FIB/SEM). The 3D configuration of these precipitates forming a network structure in the B2 austenite matrix has been characterized via 3D visualization and quantitative analysis including volume fraction, skeleton, degree of anisotropy and local thickness. It is found that dense Ni4Ti3 precipitates occupy 54% of the volume in the B2 austenite matrix. Parallel Ni4Ti3 precipitates grow alongside the surface of a micro-pore, yielding an asymmetric structure, while nano voids do not seem to affect the growth of Ni4Ti3 precipitates. The small average local thickness of the precipitates around 60 nm allows their coherency with the matrix, and further induces the R-phase transformation in the matrix. On the other hand, the B2 matrix exhibits a winding and narrow structure with a skeleton of 18.20 mm and a thickness similar to the precipitates. This discontinuous matrix segmented by the Ni4Ti3 network and pores is responsible for the gradual transformation by stalling the martensite propagation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000584353100001 Publication Date 2020-08-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.7 Times cited Open Access OpenAccess
Notes (up) ; This work was supported by the National Natural Science Foundation of China under Grant Nos. 51401081 and 51571092, the Natural Science Foundation of Guangdong Province through Key Project under Grant No. 2018B0303110012 and General Project under Grant No. 2017A030313323, and China Scholarship Council (CSC). ; Approved Most recent IF: 4.7; 2020 IF: 2.714
Call Number UA @ admin @ c:irua:173547 Serial 6590
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Author Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
Title Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations Type A1 Journal article
Year 2015 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 91 Issue 91 Pages 214504
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000355647100003 Publication Date 2015-06-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 15 Open Access
Notes (up) ; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 3.836; 2015 IF: 3.736
Call Number c:irua:126433 Serial 2089
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Author Yang, S.; Kang, J.; Yue, Q.; Coey, J.M.D.; Jiang, C.
Title Defect-modulated transistors and gas-enhanced photodetectors on ReS2 nanosheets Type A1 Journal article
Year 2016 Publication Advanced Materials Interfaces Abbreviated Journal Adv Mater Interfaces
Volume 3 Issue 3 Pages 1500707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000373149400011 Publication Date 2016-01-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2196-7350; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.279 Times cited 22 Open Access
Notes (up) ; This work was supported by the National Natural Science Foundations of China (NSFC) under Grant No.51331001. The authors thank S. Tongay for giving them the ReS<INF>2</INF> crystals. ; Approved Most recent IF: 4.279
Call Number UA @ lucian @ c:irua:133232 Serial 4159
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Author Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D.
Title MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties Type A1 Journal article
Year 2021 Publication Journal Of Physics D-Applied Physics Abbreviated Journal J Phys D Appl Phys
Volume 54 Issue 15 Pages 155303
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000613849300001 Publication Date 2021-01-14
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0022-3727 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.588 Times cited Open Access Not_Open_Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ; Approved Most recent IF: 2.588
Call Number UA @ admin @ c:irua:176167 Serial 6693
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Author Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M.
Title Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances Type A1 Journal article
Year 2020 Publication Journal Of Materials Chemistry A Abbreviated Journal J Mater Chem A
Volume 8 Issue 26 Pages 13248-13260
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000546391600032 Publication Date 2020-05-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7488; 2050-7496 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 11.9 Times cited 20 Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; Approved Most recent IF: 11.9; 2020 IF: 8.867
Call Number UA @ admin @ c:irua:169755 Serial 6529
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Author Bafekry, A.; Shojai, F.; Hoat, D.M.; Shahrokhi, M.; Ghergherehchi, M.; Nguyen, C.
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
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 51 Pages 30398-30405
Keywords A1 Journal article; Condensed Matter Theory (CMT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000561344000009 Publication Date 2020-08-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 2 Open Access
Notes (up) ; 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
Call Number UA @ admin @ c:irua:172074 Serial 6624
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B.
Title Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study Type A1 Journal article
Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 540 Issue 1 Pages 148289
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000599883200005 Publication Date 2020-11-09
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 1 Open Access Not_Open_Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:174956 Serial 6688
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Author Bafekry, A.; Ghergherehchi, M.; Shayesteh, S.F.; Peeters, F.M.
Title Adsorption of molecules on C3N nanosheet : a first-principles calculations Type A1 Journal article
Year 2019 Publication Chemical physics Abbreviated Journal Chem Phys
Volume 526 Issue 526 Pages 110442
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles calculations we investigate the interaction of various molecules, including H-2, N-2, CO, CO2, H2O, H2S, NH3, CH4 with a C3N nanosheet. Due to the weaker interaction between H-2, N-2, CO, CO2, H2O, H2S, NH3, and CH4 molecules with C3N, the adsorption energy is small and does not yield any significant distortion of the C3N lattice and the molecules are physisorbed. Calculated charge transfer shows that these molecules act as weak donors. However, adsorption of O-2, NO, NO2 and SO2 molecules are chemisorbed, they receive electrons from C3N and act as a strong acceptor. They interact strongly through hybridizing its frontier orbitals with the p-orbital of C3N, modifying the electronic structure of C3N. Our theoretical studies indicate that C3N-based sensor has a high potential for O-2, NO, NO2 and SO2 molecules detection.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000481606000006 Publication Date 2019-07-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0301-0104 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.767 Times cited 46 Open Access
Notes (up) ; 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 FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 1.767
Call Number UA @ admin @ c:irua:161779 Serial 5405
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Author Bafekry, A.; Stampfl, C.; Peeters, F.M.
Title The electronic, optical, and thermoelectric properties of monolayer PbTe and the tunability of the electronic structure by external fields and defects Type A1 Journal article
Year 2020 Publication Physica Status Solidi B-Basic Solid State Physics Abbreviated Journal Phys Status Solidi B
Volume Issue Pages 2000182-12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å⁻¹) to 50 meV (1 V Å⁻¹) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000527679200001 Publication Date 2020-04-23
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.6 Times cited 37 Open Access
Notes (up) ; 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 FLAG-ERA project 2DTRANS TMD and the Flemish Science Foundation (FWO-Vl). The authors are thankful for comments by Mohan Verma from the Computational Nanoionics Research Lab, Department of Applied Physics, Bhilai, India and to Francesco Buonocore from ENEA, Casaccia Research Centre, Rome, Italy. ; Approved Most recent IF: 1.6; 2020 IF: 1.674
Call Number UA @ admin @ c:irua:168730 Serial 6502
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Author Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.
Title Electro-optical properties of monolayer and bilayer boron-doped C₃N: Tunable electronic structure via strain engineering and electric field Type A1 Journal article
Year 2020 Publication Carbon Abbreviated Journal Carbon
Volume 168 Issue Pages 220-229
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, the structural, electronic and optical properties of monolayer and bilayer of boron doped C3N are investigated by means of density functional theory-based first-principles calculations. Our results show that with increasing the B dopant concentration from 3.1% to 12.5% in the hexagonal pattern, an indirect-to-direct band gap (0.8 eV) transition occurs. Furthermore, we study the effect of electric field and strain on the B doped C3N bilayer (B-C3N@2L). It is shown that by increasing E-field strength from 0.1 to 0.6V/angstrom, the band gap displays almost a linear decreasing trend, while for the > 0.6V/angstrom, we find dual narrow band gap with of 50 meV (in parallel E-field) and 0.4 eV (in antiparallel E-field). Our results reveal that in-plane and out-of-plane strains can modulate the band gap and band edge positions of the B-C3N@2L. Overall, we predict that B-C3N@2L is a new platform for the study of novel physical properties in layered two-dimensional materials (2DM) which may provide new opportunities to realize high-speed low-dissipation devices. (C) 2020 Elsevier Ltd. All rights reserved.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000565900900008 Publication Date 2020-07-13
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 10.9 Times cited 21 Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government(MSIT) (NRF-2017R1A2B2011989). M. Yagmurcukardes acknowledges Flemish Science Foundation (FWO-VI) by a postdoctoral fellowship. ; Approved Most recent IF: 10.9; 2020 IF: 6.337
Call Number UA @ admin @ c:irua:171914 Serial 6500
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Author Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M.
Title Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study Type A1 Journal article
Year 2020 Publication Rsc Advances Abbreviated Journal Rsc Adv
Volume 10 Issue 46 Pages 27743-27751
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000553911800053 Publication Date 2020-07-24
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 11 Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.9; 2020 IF: 3.108
Call Number UA @ admin @ c:irua:172111 Serial 6553
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Author Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M.
Title Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure Type A1 Journal article
Year 2020 Publication New Journal Of Chemistry Abbreviated Journal New J Chem
Volume 44 Issue 36 Pages 15785-15792
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000571972400054 Publication Date 2020-08-18
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1144-0546 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited 7 Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 3.3; 2020 IF: 3.269
Call Number UA @ admin @ c:irua:171936 Serial 6561
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Author Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M.
Title Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities Type A1 Journal article
Year 2020 Publication Physica Status Solidi B-Basic Solid State Physics Abbreviated Journal Phys Status Solidi B
Volume Issue Pages 2000343-2000349
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000571060800001 Publication Date 2020-09-04
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0370-1972 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.6 Times cited Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; Approved Most recent IF: 1.6; 2020 IF: 1.674
Call Number UA @ admin @ c:irua:171948 Serial 6576
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Author Bafekry, A.; Shojaei, F.; Obeid, M.M.; Ghergherehchi, M.; Nguyen, C.; Oskouian, M.
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
Volume 10 Issue 53 Pages 31894-31900
Keywords A1 Journal article; Condensed Matter Theory (CMT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000565206400027 Publication Date 2020-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2046-2069 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.9 Times cited 8 Open Access
Notes (up) ; 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
Call Number UA @ admin @ c:irua:172045 Serial 6644
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Author Bafekry, A.; Stampfl, C.; Ghergherehchi, M.; Shayesteh, S.F.
Title A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet Type A1 Journal article
Year 2020 Publication Carbon Abbreviated Journal Carbon
Volume 157 Issue 157 Pages 371-384
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using the first-principles calculations, we explore the structural and novel electronic/optical properties of the C2N nanosheet. To this goal, we systematically investigate the affect of layer thickness, electrical field and strain on the electronic properties of the C2N nanosheet. By increasing the thickness of C2N, we observed that the band gap decreases. Moreover, by applying an electrical field to bilayer C2N, the band gap decreases and a semiconductor-to-metal transition can occur. Our results also confirm that uniaxial and biaxial strain can effectively alter the band gap of C2N monolayer. Furthermore, we show that the electronic and magnetic properties of C2N can be modified by the adsorption and substitution of various atoms. Depending on the species of embedded atoms, they may induce semiconductor (O, C, Si and Be), metal (S, N, P, Na, K, Mg and Ca), dilute-magnetic semiconductor (H, F, B), or ferro-magnetic-metal (Cl, Li) character in C2N monolayer. It was also found that the inclusion of hydrogen or oxygen impurities and nitrogen vacancies, can induce magnetism in the C2N monolayer. These extensive calculations can be useful to guide future studies to modify the electronic/optical properties of two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000502548500044 Publication Date 2019-10-22
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 10.9 Times cited 49 Open Access
Notes (up) ; This work was supported by the National Research Foundation of Korea grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). We are thankful for comments by Meysam Baghery Tagani from department of physics in University of Guilan and Bohayra Mortazavi from Gottfried Wilhelm Leibniz Universitat Hannover, Hannover, Germany. ; Approved Most recent IF: 10.9; 2020 IF: 6.337
Call Number UA @ admin @ c:irua:165024 Serial 6283
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Author Bafekry, A.; Akgenc, B.; Ghergherehchi, M.; Peeters, F.M.
Title Strain and electric field tuning of semi-metallic character WCrCO₂ MXenes with dual narrow band gap Type A1 Journal article
Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 32 Issue 35 Pages 355504-355508
Keywords A1 Journal article; Condensed Matter Theory (CMT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000539375800001 Publication Date 2020-04-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.7 Times cited 37 Open Access
Notes (up) ; 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
Call Number UA @ admin @ c:irua:169756 Serial 6616
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Author Zebrowski, D.P.; Peeters, F.M.; Szafran, B.
Title Driven spin transitions in fluorinated single- and bilayer-graphene quantum dots Type A1 Journal article
Year 2017 Publication Semiconductor science and technology Abbreviated Journal Semicond Sci Tech
Volume 32 Issue 6 Pages 065016
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Spin transitions driven by a periodically varying electric potential in dilute fluorinated graphene quantum dots are investigated. Flakes of monolayer graphene as well as electrostatic electron traps induced in bilayer graphene are considered. The stationary states obtained within the tight-binding approach are used as the basis for description of the system dynamics. The dilute fluorination of the top layer lifts the valley degeneracy of the confined states and attenuates the orbital magnetic dipole moments due to current circulation within the flake. The spin-orbit coupling introduced by the surface deformation of the top layer induced by the adatoms allows the spin flips to be driven by the AC electric field. For the bilayer quantum dots the spin flip times is substantially shorter than the spin relaxation. Dynamical effects including many-photon and multilevel transitions are also discussed.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000402405800007 Publication Date 2017-04-19
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0268-1242 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.305 Times cited Open Access
Notes (up) ; This work was supported by the National Science Centre according to decision DEC-2013/11/B/ST3/03837 and by the Flemish Science Foundation (FWO-VL). ; Approved Most recent IF: 2.305
Call Number UA @ lucian @ c:irua:144238 Serial 4646
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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.
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
Volume 142 Issue 15 Pages 7168-7178
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
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.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000526300600046 Publication Date 2020-03-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 15 Times cited 1 Open Access Not_Open_Access
Notes (up) ; 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
Call Number UA @ admin @ c:irua:170294 Serial 6646
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Author Zeng, C.Y.; Cao, S.; Li, Y.Y.; Zhao, Z.X.; Yao, X.Y.; Ma, X.; Zhang, X.P.
Title A hidden single-stage martensitic transformation from B2 parent phase to B19 ' martensite phase in an aged Ni51Ti49 alloy Type A1 Journal article
Year 2019 Publication Materials letters Abbreviated Journal Mater Lett
Volume 253 Issue 253 Pages 99-101
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract The aged Ni-rich NiTi shape memory alloys (SMAs) exhibit the multi-stage martensitic transformation (MMT), which has important influences on functional properties and practical applications of the NiTi SMAs. A hidden single-stage martensitic transformation from B2 parent phase to B19' martensite phase is found in an aged Ni51Ti49 alloy, which happens concurrently with a commonly observed two-stage martensitic transformation B2-R-B19' (R: martensite phase) and actually composes one stage of a multi-stage martensitic transformation (MMT) together with the two-stage one. B2-B19' martensitic transformation occurs in the NiTi matrix containing Ni4Ti3 precipitates with relatively large inter-particle space, while B2-R-B19' transformation takes place in the NiTi matrix with Ni4Ti3 precipitates having relatively small inter-particle space. (C) 2019 Elsevier B.V. All rights reserved.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000482629500025 Publication Date 2019-06-17
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0167-577x ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.572 Times cited Open Access
Notes (up) ; This work was supported by the Natural Science Foundation of Guangdong Province under Grant Nos. 2018B0303110012 and 2017A030313323, and the National Natural Science Foundation of China under Grant Nos. 51401081 and 51571092. ; Approved Most recent IF: 2.572
Call Number UA @ admin @ c:irua:162764 Serial 5381
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Author Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M.
Title Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number Type A1 Journal article
Year 2020 Publication Applied Physics Letters Abbreviated Journal Appl Phys Lett
Volume 117 Issue 14 Pages 143101
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000578551800001 Publication Date 2020-10-06
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 13 Open Access
Notes (up) ; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The 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, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ; Approved Most recent IF: 4; 2020 IF: 3.411
Call Number UA @ admin @ c:irua:172674 Serial 6564
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Author Groenendijk, D.J.; Autieri, C.; Girovsky, J.; Martinez-Velarte, M.C.; Manca, N.; Mattoni, G.; Monteiro, A.M.R.V.L.; Gauquelin, N.; Verbeeck, J.; Otte, A.F.; Gabay, M.; Picozzi, S.; Caviglia, A.D.
Title Spin-orbit semimetal SrIrO3 in the two-dimensional limit Type A1 Journal article
Year 2017 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 119 Issue 25 Pages 256403
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract <script type='text/javascript'>document.write(unpmarked('We investigate the thickness-dependent electronic properties of ultrathin SrIrO3 and discover a transition from a semimetallic to a correlated insulating state below 4 unit cells. Low-temperature magnetoconductance measurements show that spin fluctuations in the semimetallic state are significantly enhanced while approaching the transition point. The electronic properties are further studied by scanning tunneling spectroscopy, showing that 4 unit cell SrIrO(3)d is on the verge of a gap opening. Our density functional theory calculations reproduce the critical thickness of the transition and show that the opening of a gap in ultrathin SrIrO3 requires antiferromagnetic order.'));
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000418619100014 Publication Date 2017-12-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 79 Open Access OpenAccess
Notes (up) ; This work was supported by The Netherlands Organisation for Scientific Research (NWO/OCW) as part of the Frontiers of Nanoscience program (NanoFront), by the Dutch Foundation for Fundamental Research on Matter (FOM), and by the European Research Council under the European Union's H2020 programme/ERC Grant Agreement No. [677458]. The authors thank R. Claessen, P. Schutz, D. Di Sante, G. Sangiovanni, and A. Santander Syro for useful discussions. M. G. gratefully acknowledges support from the French National Research Agency (ANR) (Project LACUNES No. ANR-13-BS04-0006-01). C. A. and S. P. acknowledge financial support from Fondazione Cariplo via the project Magister (Project No. 2013-0726) and from CNR-SPIN via the Seed Project “CAMEO”. N. G. and J. V. acknowledge support from the GOA project “Solarpaint” of the University of Antwerp. The Qu-AntEM microscope was partly funded by the Hercules fund from the Flemish Government. ; Approved Most recent IF: 8.462
Call Number UA @ lucian @ c:irua:148510 Serial 4897
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Author Wu, Z.; Zhai, F.; Peeters, F.M.; Xu, H.Q.; Chang, K.
Title Valley-dependent brewster angles and Goos-Hänchen effect in strained graphene Type A1 Journal article
Year 2011 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 106 Issue 17 Pages 176802,1-176802,4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We demonstrate theoretically how local strains in graphene can be tailored to generate a valley-polarized current. By suitable engineering of local strain profiles, we find that electrons in opposite valleys (K or K′) show different Brewster-like angles and Goos-Hänchen shifts, exhibiting a close analogy with light propagating behavior. In a strain-induced waveguide, electrons in K and K′ valleys have different group velocities, which can be used to construct a valley filter in graphene without the need for any external fields.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000290100300016 Publication Date 2011-04-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 235 Open Access
Notes (up) ; This work was supported by the NSF of China and the MOST, the Swedish International Development Cooperation Agency (SIDA), and the Belgian Science Policy (IAP). ; Approved Most recent IF: 8.462; 2011 IF: 7.370
Call Number UA @ lucian @ c:irua:89715 Serial 3832
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Author Wu, Z.; Peeters, F.M.; Chang, K.
Title Electron tunneling through double magnetic barriers on the surface of a topological insulator Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 82 Issue 11 Pages 115211-115211,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study electron tunneling through a planar magnetic and electric barrier on the surface of a three-dimensional topological insulator. For the double barrier structures, we find (i) a directional-dependent tunneling which is sensitive to the magnetic field configuration and the electric gate voltage, (ii) a spin rotation controlled by the magnetic field and the gate voltage, (iii) many Fabry-Pérot resonances in the transmission determined by the distance between the two barriers, and (iv) the electrostatic potential can enhance the difference in the transmission between the two magnetization configurations, and consequently lead to a giant magnetoresistance. Points (i), (iii), and (iv) are alike with that in graphene stemming from the same linear-dispersion relations.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000282125700002 Publication Date 2010-09-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 65 Open Access
Notes (up) ; This work was supported by the NSF of China, the Flemish Science Foundation (FWO-Vl), and the Belgian Science Policy. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:85420 Serial 990
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Author Szumniak, P.; Bednarek, S.; Pawlowski, J.; Partoens, B.
Title All-electrical control of quantum gates for single heavy-hole spin qubits Type A1 Journal article
Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 87 Issue 19 Pages 195307-195312
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In this paper several nanodevices which realize basic single heavy-hole qubit operations are proposed and supported by time-dependent self-consistent Poisson-Schrodinger calculations using a four band heavy-hole-light-hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar to a Hadamard gate (i.e., it creates a balanced superposition of basis states but with an additional phase factor) on the heavy-hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable solitonlike wave packet. Thanks to the presence of the Dresselhaus spin-orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy-hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy-hole spin manipulation and give the possibility to implement a scalable architecture of heavy-hole spin qubits for quantum computation applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000319252200003 Publication Date 2013-05-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 14 Open Access
Notes (up) ; This work was supported by the Polish National Science Center (Grant No. DEC-2011/03/N/ST3/02963), as well as by the “Krakow Interdisciplinary PhD-Project in Nanoscience and Advanced Nanostructures” operated within the Foundation for Polish Science MPD Programme, co-financed by the European Regional Development Fund. This research was supported in part by PL-Grid Infrastructure. ; Approved Most recent IF: 3.836; 2013 IF: 3.664
Call Number UA @ lucian @ c:irua:109002 Serial 88
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Author Cagno, S.; Hellemans, K.; Lind, O.C.; Skipperud, L.; Janssens, K.; Salbu, B.
Title LA-ICP-MS for Pu source identification at Mayak PA, the Urals, Russia Type A1 Journal article
Year 2014 Publication Environmental science : processes & impacts Abbreviated Journal Environ Sci-Proc Imp
Volume 16 Issue 2 Pages 306-312
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract Information on Pu in environmental samples is traditionally based on the determination of the 240+239PU activity via Alpha Spectrometry (AS). A large number of alpha spectrometry sources (planchettes) containing radiochemically separated Pu are therefore stored worldwide and are available for further analyses. These archive samples represent a resource from which valuable information on isotopic composition of alpha emitters including Pu can be obtained. The relative abundances of Pu isotopes can be used to trace specific Pu sources and characterize the relative contributions of different Pu sources in a sample. Thus, in addition to the total 239+240PU activity, determination of the Pu-240/Pu-239 ratio can provide valuable information on the nature of the Pu emitting sources. The Pu isotopic ratios can be determined by mass spectrometry techniques such as Sector Field Inductively Coupled Plasma Mass Spectrometry (SF-ICPMS) or Accelerator Mass Spectrometry (AMS) that require dissolution and complete destruction of the material deposited on the planchettes. In this study Laser Ablation (LA)-quadrupole-ICP-MS has been employed for the analysis of Pu-239/Pu-240 ratios from alpha-planchettes prepared from samples originating from the Mayak PA nuclear facility, Russia. The results are compared with data from AMS and show that the Pu-240/Pu-239 ratios obtained by LA-ICP-MS can be utilized to distinguish weapons-grade Pu from civil reprocessing sources. Moreover, isotope ratio mapping can also be performed across the planchettes, allowing e.g. the visualization of possible inhomogeneities in the Pu-isotope distribution on their surface. Thus, this solid sample technique can be applied to extract additional information from existing archives of samples.
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Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000331504100015 Publication Date 2013-12-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7887; 2050-7895 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.592 Times cited 10 Open Access
Notes (up) ; This work was supported by the Research Council of Norway through its Centres of Excellence funding scheme, project number 223268/F50, and the Hercules fund, Brussels (grant A11/0387). ; Approved Most recent IF: 2.592; 2014 IF: 2.171
Call Number UA @ admin @ c:irua:115791 Serial 5684
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Author de Aquino, B.R.H.; Neek-Amal, M.; Milošević, M.V.
Title Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field : linking actuation to advanced sensing ability Type A1 Journal article
Year 2017 Publication Scientific reports Abbreviated Journal Sci Rep-Uk
Volume 7 Issue Pages 13481
Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Abstract We show that a carbon nanotube decorated with different types of charged metallic nanoparticles exhibits unusual two-dimensional vibrations when actuated by applied electric field. Such vibrations and diverse possible trajectories are not only fundamentally important but also have minimum two characteristic frequencies that can be directly linked back to the properties of the constituents in the considered nanoresonator. Namely, those frequencies and the maximal deflection during vibrations are very distinctively dependent on the geometry of the nanotube, the shape, element, mass and charge of the nanoparticle, and are vastly tunable by the applied electric field, revealing the unique sensing ability of devices made of molecular filaments and metallic nanoparticles.
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Corporate Author Thesis
Publisher Nature Publishing Group Place of Publication London Editor
Language Wos 000413188600005 Publication Date 2017-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2045-2322 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.259 Times cited 1 Open Access
Notes (up) ; This work was supported by the Research Foundation – Flanders (FWO) and Shahid Rajaee Teacher Training University. ; Approved Most recent IF: 4.259
Call Number UA @ lucian @ c:irua:146672 Serial 4796
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