Volume 14, Issue 1
First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d Transition Metal)

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

Commun. Comput. Phys., 14 (2013), pp. 174-185.

Published online: 2014-07

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  • Abstract

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 (C102 ) combinational possibilities. Considering 4typesof magneticstates, 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 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

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@Article{CiCP-14-174, author = {Y. P. Liu, S. H. Chen, H. R. Fuh and Y. K. Wang}, title = {First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d Transition Metal)}, journal = {Communications in Computational Physics}, year = {2014}, volume = {14}, number = {1}, pages = {174--185}, abstract = {

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 (C102 ) combinational possibilities. Considering 4typesof magneticstates, 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 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.190312.190712a}, url = {http://global-sci.org/intro/article_detail/cicp/7155.html} }
TY - JOUR T1 - First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d Transition Metal) AU - Y. P. Liu, S. H. Chen, H. R. Fuh & Y. K. Wang JO - Communications in Computational Physics VL - 1 SP - 174 EP - 185 PY - 2014 DA - 2014/07 SN - 14 DO - http://dor.org/10.4208/cicp.190312.190712a UR - https://global-sci.org/intro/cicp/7155.html KW - AB -

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 (C102 ) combinational possibilities. Considering 4typesof magneticstates, 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 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

Y. P. Liu, S. H. Chen, H. R. Fuh & Y. K. Wang. (1970). First-Principle Calculations of Half-Metallic Double Perovskite La2BB'O6 (B,B'= 3d Transition Metal). Communications in Computational Physics. 14 (1). 174-185. doi:10.4208/cicp.190312.190712a
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