摘要
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)).
基金
the resource support from the Computational Materials Research Focus Group(CMRFG)
the financial supports from the National Science Council(99B0320)
the Center for General Education of National Normal University
the National Center for High-Performance Computing for computer time and facilities.
