Results 11 to 20 of about 952,884 (290)
New ZrB$_2$ polymorphs: First-principles calculations [PDF]
Materials, 2020 Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and ...
Maździarz, Marcin, Mościcki, Tomasz
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HMX/NMP cocrystal explosive: first-principles calculations [PDF]
Journal of Molecular Modeling, 2021 Abstract The band structure, total density of states and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak.
Yi-Hua Du +5 more
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First-principles calculations of quartz-coesite interfaces. [PDF]
J Appl CrystallogrAtomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation.
Schaffrinna T, Milman V, Winkler B.
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First-Principles Calculation of Transport Coefficients [PDF]
Physical Review Letters, 1998 four pages, including four ...
Alfe D, Gillan MJ
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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 for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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International Journal of Electrochemical Science, 2020 The regulation of the electrocatalytic activity of an iridium surface using a plasma activation treatment process has been studied experimentally and using first-principles calculations.
Yao Liang +3 more
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