Ab-initio calculation of the magnetic properties of P and As doped SnO 2
Sign Up to like & getrecommendations! Published in 2018 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2017.12.007
Abstract: Abstract Magnetic properties of SnO2 has been theoretically studied by systematically doping various p-block elements (viz., B, C, N, Al, Si, P, S, Ga, Ge, As) at oxygen site. Density functional theory has been applied… read more here.
Keywords: initio calculation; magnetic properties; properties doped; spin ... See more keywords
Ab initio calculation of structural, electronic, and optical properties of TlxGa1-xAs ternary alloys
Sign Up to like & getrecommendations! Published in 2020 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2020.e00505
Abstract: Abstract In this study, first-principles calculations are performed to study the structural, electronic, and optical properties of the ternary TlxGa1-xAs alloys in the cubic structure. It is argued that, among four investigated density functionals, the… read more here.
Keywords: initio calculation; tlxga1 xas; structural electronic; optical properties ... See more keywords
Ab initio calculation for isomerization reaction kinetics of nitrobenzene isomers
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.11.038
Abstract: Abstract The potential energy surface (PES) of nitrobenzene isomers has been built by CCSD(T)/CBS methods. The geometries of isomers and transition states (TSs) are optimized at BHANDHLYP/6-311++G (d, p) level. Sixteen isomers and fifteen isomerization… read more here.
Keywords: calculation isomerization; isomerization reactions; isomerization reaction; initio calculation ... See more keywords
An ab-initio calculation of half-metallic ferromagnetism in vanadium doped ZnS
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2016.11.336
Abstract: Abstract In the current study, the structural, electronic and magnetic properties of Zn1-xVxS (at x = 0.125 and 0.25) have been investigated using full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the density functional… read more here.
Keywords: zn1 xvxs; half metallic; initio calculation; spin ... See more keywords
Monte Carlo and Ab-initio calculation of TM (Ti, V, Cr, Mn, Fe, Co, Ni) doped MgH 2 hydride: GGA and SIC approximation
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2016.10.022
Abstract: Abstract MgH 2 : TM (TM: V, Cr, Mn, Fe, Co, Ni) based dilute magnetic semiconductors (DMS) are investigated using first principle calculations. Our results show that the ferromagnetic state is stable when TM introduces… read more here.
Keywords: initio calculation; mgh hydride; monte carlo; doped mgh ... See more keywords
Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron–phonon coupling
Sign Up to like & getrecommendations! Published in 2023 at "New Journal of Physics"
DOI: 10.1088/1367-2630/accca1
Abstract: Crossed magneto-thermo-electric coefficients are central to novel sensors and spin(calori)tronic devices. Within the framework of Boltzmann’s transport theory, we calculate the resistivity and Seebeck coefficients of the most common 3d ferromagnetic metals: Fe, Co, and… read more here.
Keywords: initio calculation; phonon coupling; spin dependent; electron ... See more keywords
Ab initio calculation of the G peak intensity of graphene: Laser-energy and Fermi-energy dependence and importance of quantum interference effects
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.195422
Abstract: We present the results of a diagrammatic, fully ab initio calculation of the $G$ peak intensity of graphene. The flexibility and generality of our approach enables us to go beyond the previous analytical calculations in… read more here.
Keywords: initio calculation; calculation peak; energy; intensity graphene ... See more keywords