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First-Principle Calculations of Half-Metallic Double Perovskite La2BB´O6(B,B´=3d transition metal)

Published online by Cambridge University Press:  03 June 2015

Y. P. Liu ,
S. H. Chen ,
H. R. Fuh  and
Y. K. Wang
Y. P. Liu*
Affiliation:
Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan
S. H. Chen*
Affiliation:
Institute of Physics, Academia Sinica, Taipei 115, Taiwan
H. R. Fuh*
Affiliation:
Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan
Y. K. Wang*
Affiliation:
Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan
*
Email:viva.guitarra@gmail.com
Email:chen_shao_hua197@yahoo.com.tw
Email:c4491141@gmail.com
Corresponding author.Email:kant@ntnu.edu.tw
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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 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 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

Keywords

75.10.Lp71.20.-b75.30.-m75.50.EeHalf-metallic materialsdouble perovskites structurefirst-principle density functional theory
Type
Research Article
Information
Communications in Computational Physics , Volume 14 , Issue 1 , July 2013 , pp. 174 - 185
Copyright
Copyright © Global Science Press Limited 2013

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