期刊
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
卷 14, 期 1, 页码 174-185出版社
GLOBAL SCIENCE PRESS
DOI: 10.4208/cicp.190312.190712a
关键词
Half-metallic materials; double perovskites structure; first-principle density functional theory
资金
- National Science Council [99B0320]
- Center for General Education of National Normal University
In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La2BB'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 (La2ScNiO6, La2CrCoO6, La2CrNiO6, La2VScO6, La2VZnO6, and La2VNiO6) and 7 FiM-HM materials (La2VFeO6, La2ZnCoO6, La2TiCoO6, La2CrZnO6, La2CrMnO6, La2ScFeO6, and La2TiMnO6) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FM-HM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).
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