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First-Principle Calculations of Half-Metallic Double Perovskite La<sub>2</sub><em>BB</em>'O<sub>6 </sub>(<em>B,B'</em>= 3<em>d</em> transition metal)

First-Principle Calculations of Half-Metallic Double Perovskite La<sub>2</sub><em>BB</em>'O<sub>6 </sub>(<em>B,B'</em>= 3<em>d</em> transition metal)
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Year:    2013

Communications in Computational Physics, Vol. 14 (2013), Iss. 1 : pp. 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 ($C_2^{10}$) 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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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicp.190312.190712a

Communications in Computational Physics, Vol. 14 (2013), Iss. 1 : pp. 174–185

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    12

Keywords:   

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