Results 11 to 20 of about 153,676 (265)
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
openaire +4 more sources
Automating first-principles phase diagram calculations [PDF]
Journal of Phase Equilibria, 2002 Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on experimental input.
van de Walle, A., Ceder, G.
openaire +3 more sources
Adsorption and Sensing Properties of Formaldehyde on Chemically Modified Graphene Surfaces
Crystals, 2022 Chemically modifying graphene (such as chemical doping) is a commonly used method to improve its formaldehyde sensing properties, but the microscopic mechanisms of heteroatoms in the adsorption and sensing process are still unclear.
Lunwei Yang +4 more
doaj +1 more source
Journal of Materials Research and Technology, 2022 Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer.
Guotan Liu +7 more
doaj +1 more source
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
Efficient calculation of carrier scattering rates from first principles
Nature Communications, 2021 It is difficult to compute the transport properties of a broad array of complex materials both accurately and inexpensively. Here, the authors develop a computationally efficient method for calculating carrier scattering rates of semiconductors, with ...
Alex M. Ganose +5 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