Ab initio Calculations on the Electronic Properties of Fe-doped LiNbO3 Through Modified Becke-Johnson Exchange Potential
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-021-05886-y
Abstract: In this work, a theoretical investigation on the effect of Fe on the structural and electronic properties of bulk LiNbO3 perovskite with different concentrations (x = 8.33% and 16.66%) was developed using density functional theory… read more here.
Keywords: calculations electronic; doped linbo3; initio calculations; linbo3 modified ... See more keywords
First principle calculations of electronic and magnetic properties of Cr doped HgSe
Sign Up to like & getrecommendations! Published in 2019 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2019.06.013
Abstract: Abstract Ab-initio calculations have been performed based on the Korringa-Kohn-Rostoker (KKR) Green's function method combined with coherent potential approximation (CPA) in order to investigate the electronic and magnetic properties of HgSe doped by chromium (Cr).… read more here.
Keywords: principle calculations; hgse; calculations electronic; first principle ... See more keywords
Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra00362b
Abstract: MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations. read more here.
Keywords: hybrid functional; functional calculations; mxzn1; calculations electronic ... See more keywords