| 1 | First-Principle Calculations of Half-Metallic Double Perovskite La_(2)BB'O_(6)(B,B'=3d transition metal)显示文摘In this paper,we present calculations based on density functional theory using generalized gradient approximation(GGA)in double perovskite structure La_(2)BB'O_(6)(B,B'=3d transition metal)out of 45(C_(2)^(10))combinational possibilities.Considering 4 types of magnetic states,namely,ferromagnetic(FM),ferrimagnetic(FiM),antiferromagnetics(AF),and nonmagnetic(NM)with full structure optimization,13 possible surviving,stable FM/FiM-HM materials containing 6 FM-HM materials(La_(2)ScNiO_(6),La_(2)CrCoO_(6),La_(2)CrNiO_(6),La_(2)VScO_(6),La_(2)VZnO_(6),and La_(2)VNiO_(6))and 7 FiM-HM materials(La_(2)VFeO_(6),La_(2)ZnCoO_(6),La_(2)TiCoO_(6),La_(2)CrZnO_(6),La_(2)CrMnO_(6),La_(2)ScFeO_(6),and La_(2)TiMnO_(6))are found.Considering the correlation effect(GGA+U),there are 6 possible half-metallic stable,surviving(HM)materials containing 3 FMHM materials(La_(2)ScNiO_(6),La_(2)CrCoO_(6),and La_(2)CrNiO_(6))and 3 FiM-HM materials(La_(2)VFeO_(6),La_(2)ZnCoO_(6),and La_(2)TiCoO_(6)). | Y.P.Liu S.H.Chen H.R.Fuh Y.K.Wang | 2013 | Communications in Computational Physics2013，14，6： | 0 |
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