Ab-initio investigations of the structural, electronic, magnetic and optical properties of Ca1-xEuxLiF3 fluoroperovskite
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00432
Abstract: Abstract The electronic, magnetic, and optical properties of nonstoichiometric Fluoroperovskite Ca1-xEuxLiF3 alloys, where x = 0, 0.25, 0.50, 0.75, 1.0, are investigated through the Density Functional Theory (DFT) by the full potential linearized augmented plane wave (FP-LAPW)… read more here.
Keywords: magnetic optical; ca1 xeuxlif3; optical properties; initio investigations ... See more keywords
Ab initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressures
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.06.020
Abstract: Abstract Ab initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications… read more here.
Keywords: aluminum nitride; electronic mechanical; structural electronic; initio investigations ... See more keywords
Ab initio investigations of the interfacial bond of Fe(001)/Al(001)
Sign Up to like & getrecommendations! Published in 2021 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2021.102107
Abstract: Abstract Density functional theory-based ab initio simulations were performed to investigate the bond strength of an Fe(001)/Al(001) coherent interface, its atomic configuration, oxidation at the interface, and mechanical deformation along the lateral direction of the… read more here.
Keywords: initio investigations; 001 001; interface; bond strength ... See more keywords
Ab Initio Investigations of Gallium Nitride Nanoribbons for Spin Filter and Negative Differential Behavior
Sign Up to like & getrecommendations! Published in 2023 at "IEEE Transactions on Electron Devices"
DOI: 10.1109/ted.2023.3266184
Abstract: This work demonstrates the influence of alternative edge passivation via H/F on the electronic and magnetic characteristics of gallium nitride nanoribbons (GaNNRs). For this study, the first-principles density functional theory (DFT) and non-equilibrium green function… read more here.
Keywords: nitride nanoribbons; negative differential; behavior; gallium nitride ... See more keywords