简介：WehavecalculatedtheelectronicstructuresofCo2FeAl1-xSix(101)surfaceusingfirst-principlesmethodbasedonthedensityfunctionaltheory.Becauseofthesurfaceeffect,theminorityspinbandgapattheFermileveldisappearsatthesurfaceofbulkCo2FeAl1-xSix.However,beneaththesurface,theminorityspingapopensattheFermilevel,whichindicatesthattheelectronicstructuresofCo2FeAl1-xSix(101)be-comeclosetothatofbulkphase.Accordingly,theCo2FeAl1-xSix(101)surfaceisacompositetri-layerstructurethatcorrespondstotheweakeningofhalf-metallicpropertyinCo2FeAl1-xSixfilms.Eventhough,thespinpolarizationofCo2FeAl1-xSix(101)surfaceisstilllargerthanthatofCo2FeAlorCo2FeSimaterials,makingCo2FeAl1-xSixapromisingspintronicsmaterial.