Prediction of semiconducting behavior in minority spin of Co_2CrZ(Z=Ga,Ge,As):LSDA  

作　　者：D.P.Rai R.K.Thapa 

机构地区：[1]Department of Physics,Mizoram University

出　　处：《Journal of Semiconductors》2012年第12期5-10,共6页半导体学报（英文版）

基　　金：the DST Inspier research fellowship and RKT, a research grant from UGC(New Delhi,India)

摘　　要：Volume optimization was performed to obtain the theoretical lattice constants by using the generalized gradient approximation （GGA）. The electronic and magnetic properties of Heusler alloys CoaCrZ （Z -- Ga, Ge, As） were investigated by using local spin density approximation （LSDA）. Amongst the systems under investigation, CoECrGe and Co2CrGa give I00% spin polarization at the Fermi level （EF）. Co2CrGe and CoECrGa are the most stable half-metallic ferromagnets （HMFs）; their EF lie exactly at the gap of 0.24 eV and 0.38 eV, respectively, in the spin-down channel. Even though CoaCrAs gives a distinct and bigger gap as compared to CoECrGa and CoECrGe, its EF is not located at the middle of the gap in the spin-down channel. We have also found that the total magnetic moments increase as the Z goes from Ga to As. The calculated density of states and band structures show the HMF character for CoECrGe and Co2CrGa.Volume optimization was performed to obtain the theoretical lattice constants by using the generalized gradient approximation （GGA）. The electronic and magnetic properties of Heusler alloys CoaCrZ （Z -- Ga, Ge, As） were investigated by using local spin density approximation （LSDA）. Amongst the systems under investigation, CoECrGe and Co2CrGa give I00% spin polarization at the Fermi level （EF）. Co2CrGe and CoECrGa are the most stable half-metallic ferromagnets （HMFs）; their EF lie exactly at the gap of 0.24 eV and 0.38 eV, respectively, in the spin-down channel. Even though CoaCrAs gives a distinct and bigger gap as compared to CoECrGa and CoECrGe, its EF is not located at the middle of the gap in the spin-down channel. We have also found that the total magnetic moments increase as the Z goes from Ga to As. The calculated density of states and band structures show the HMF character for CoECrGe and Co2CrGa.

关 键 词：GGA HALF-METALLICITY DOS spin polarization and band structure 

分 类 号：TN304[电子电信—物理电子学]