简介：

简介：Theabinitiogeneralizedgradientapproximation（GGA）＋Ustudyofmultiferroic（La0.5Bi0.5）2FeCrO6inpnmastructureandferri-magneticorder,includingHubbardcorrections（U-4.1eV）fortransitionmetal/rareearthd-electronswith20atomscell,showsoptimumlocalmagneticmomentsof（Cr^3＋,Fe^3＋）equalto（-2.56,4.14）#Bandanidealspin-downbandgapof1.54eV.Tuned-bandgapLa-substituteddoubleoxideperovskitesBFCOshouldexhibitenhancedvisible-lightabsorptionandcarriermobility,thuscouldbeconvenientlightabsorbersandthenefficientalternativestowide-gapchalcopyriteabsorber-basedsolarcellsfailingtoachievehighestpowerconversionefficiencies,andevencompetewiththeirmetal-organichalideperovskitescounterparts.