First-principle calculations of half-metallicdouble perovskite La 2BB'O6 (B,B'=3d transition metal)

Y. P. Liu, S. H. Chen, H. R. Fuh, Y. K. Wang

研究成果: 雜誌貢獻文章

12 引文 斯高帕斯(Scopus)

摘要

In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La2BB'O6 (B,B' = 3d transition metal) out of 45 (C 10 2 ) combinational possibilities. Considering 4 types ofmagnetic 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, La 2CrNiO6, La2VScO6, La 2VZnO6, and La2VNiO6) and 7 FiM-HM materials (La2VFeO6, La2ZnCoO6, La2TiCoO6, La2CrZnO6, La 2CrMnO6, La2ScFeO6, and La 2TiMnO6) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FMHM materials (La2ScNiO6, La 2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

原文英語
頁(從 - 到)174-185
頁數12
期刊Communications in Computational Physics
14
發行號1
DOIs
出版狀態已發佈 - 2013 七月

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ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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