Results 11 to 20 of about 978,564 (238)
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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New Journal of Physics, 2022 First-principles calculations were performed to study the effect of uniaxial strain on the electronic properties of α -Te nanotubes (NTs) of different configurations and tube sizes.
Riyi Yang +6 more
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Results in Physics, 2023 Bispentazole (N10) is one of the recently-found full-nitrogen energetic materials, which have remarkable performance in the pursuit of higher energy and greener explosive.
Han Qin +6 more
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First–Principles Calculations of Band Offsets in GaAs/AlAs System [PDF]
Progress in Physics of Applied Materials, 2022 The lattice-matched system (GaAs)n/(AlAs)n superlattice is calculated for two different values of n=3 and 6 within ab initio pseudopotential density-functional theory using Quantum Espresso package of program exploiting the ultra-soft atomic ...
Seiyed Hamid Reza Shojaei +1 more
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Condensed Matter Physics, 2023 We report a study on the static and dynamic properties of several liquid 5d transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in the framework of
D. J. González , L. E. González
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Topological semimetals predicted from first-principles calculations [PDF]
Journal of Physics: Condensed Matter, 2016 We have given a summary on our theoretical predictions of three kinds of topological semimetals (TSMs), namely, Dirac semimetal (DSM), Weyl semimetal (WSM) and Node-Line Semimetal (NLSM). TSMs are new states of quantum matters, which are different with topological insulators. They are characterized by the topological stability of Fermi surface, whether
Weng, Hongming, Dai, Xi, Fang, Zhong
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Half-Metallic Silicon Nanowires: First-Principles Calculations [PDF]
Physical Review Letters, 2007 From first-principles calculations, we predict that specific transition metal (TM) atom-adsorbed silicon nanowires have a half-metallic ground state. They are insulators for one spin direction, but show metallic properties for the opposite spin direction.
Durgun, E. +3 more
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Results in Physics, 2023 Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat.
Cong Wang +3 more
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DFT predictions of ferromagnetism in the AlC0.0625N0.9375 and AlC0.125N0.875 compounds
Results in Physics, 2015 We employed density functional theory (DFT) in order to study the structural, electronic, and magnetic properties of pure AlN and C-atom-doped AlN compounds. The calculations were carried out using the method based on pseudopotential, employed exactly as
J.F. Murillo G +2 more
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First-principles calculations to investigate the impact of fluorine doping on electrochemical properties of Li-rich Li2MnO3 layered cathode materials. [PDF]
RSC AdvZeng XM +9 more
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