Electronic properties and topological phases of ThXY (X = Pb, Au, Pt and Y - Sb, Bi, Sn) compounds

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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.
机构地区 不详
出处 《中国物理B:英文版》 2016年3期
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)
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