Results 21 to 30 of about 1,854,178 (340)
Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent
Metals, 2017 There are some precipitates that undergo transition from a coherent to semi-coherent state during growth. An example of such a precipitate in steel is carbide with a NaCl-type structure, such as TiC and NbC.
Hideaki Sawada +3 more
doaj +1 more source
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
openaire +4 more sources
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
openaire +4 more sources
First-principles investigation of divalent ion sensing with cesium lead trihalides
Optical Materials: X, 2023 The first-principles calculations of the cesium lead trihalides, CsPbX3 (X = Cl, Br and I), doped with divalent ions such as Cd2+, Cu2+, Mg2+, Ni2+, Sn2+ and Zn2+ are carried out within the density functional theory to explore ion-sensing ability of ...
Tomoyuki Yamamoto +7 more
doaj +1 more source
Nitride Wide-Bandgap Semiconductors for UV Nonlinear Optics
Crystals, 2023 Nitride wide-bandgap semiconductors possess a wide tunable energy bandgap and abundant coordination anionic groups. This suggests their potential to display nonlinear optical (NLO) properties in the UV wavelength spectrum.
Shihang Li, Lei Kang
doaj +1 more source
Scientific Reports, 2018 By means of first principles calculation and experiments, a detailed mechanism is proposed to include the stages of slip, adjustment, and expansion for the HCP → FCC phase transformation with the prismatic relation of {101¯0}hcp∥{11¯0}fcc\documentclass ...
J. Yang +4 more
semanticscholar +1 more source
Electromagnetic Response of ^{12}C: A First-Principles Calculation. [PDF]
Physical Review Letters, 2016 The longitudinal and transverse electromagnetic response functions of ^{12}C are computed in a "first-principles" Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents ...
A. Lovato +5 more
semanticscholar +1 more source
Metals, 2021 The formation of Zn and Mg segregations at a tilt Σ5{013} grain boundary (GB) in Al and the effects of these solutes on deformation behavior of polycrystalline Al were investigated using ab initio total energy calculations. Using a step-by-step modeling
Andrey Kuznetsov +3 more
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First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]
, 2013 Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
core +2 more sources
First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries
Computational materials science, 2019 The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs.
M. Yamaguchi +5 more
semanticscholar +1 more source