摘要
TheelectronicpropertiesandtopologicalphasesofThXY(X=Pb,Au,Pt,PdandY=Sb,Bi,Sn)compoundsinthepresenceofspin–orbitcoupling,usingdensityfunctionaltheoryareinvestigated.TheThPtSncompoundisstableintheferromagneticphaseandtheotherThXYcompoundsarestableinnonmagneticphases.Bandstructuresofthesecompoundsintopologicalphases(insulatorormetal)andnormalphaseswithingeneralizedgradientapproximation(GGA)andEngel–Voskogeneralizedgradientapproximation(GGAEV)arecompared.TheThPtSn,ThPtBi,ThPtSb,ThPdBi,andThAuBicompoundshavetopologicalphasesandtheotherThXYcompoundshavenormalphases.Bandinversionstrengthsandtopologicalphasesofthesecompoundsatdifferentpressurearestudied.Itisseenthatthebandinversionstrengthsofthesecompoundsaresensitivetopressureandforeachcompoundasecond-orderpolynomialfittedonthebandinversionstrengths–pressurecurves.
出版日期
2016年03月13日(中国期刊网平台首次上网日期,不代表论文的发表时间)