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

First-Principle Calculations of Half-Metallic Double Perovskite La_2 BB'O_6 (B,B'= 3d transition metal)

Y. P. Liu 1, S. H. Chen 2, H. R. Fuh 3, Y. K. Wang 4*

1 Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan.
2 Institute of Physics, Academia Sinica, Taipei 115, Taiwan.
3 Graduate Institute of Applied Physics, National Taiwan University, Taipei 106, Taiwan.
4 Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 116, Taiwan.

Received 19 March 2012; Accepted (in revised version) 19 July 2012
Available online 30 October 2012


In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La_2BB'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 (La_2ScNiO_6, La_2CrCoO_6, La_2CrNiO_6, La_2VScO_6, La_2VZnO_6, and La_2VNiO_6) and 7 FiM-HM materials (La_2VFeO_6, La_2ZnCoO_6, La_2TiCoO_6, La_2CrZnO_6, La_2CrMnO_6, La_2ScFeO_6, and La_2TiMnO_6) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FM-HM materials (La_2ScNiO_6, La_2CrCoO_6, and La_2CrNiO_6) and 3 FiM-HM materials (La_2VFeO_6, La_2ZnCoO_6, and La_2TiCoO_6).

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PACS: 75.10.Lp, 71.20.-b, 75.30.-m, 75.50.Ee
Key words: Half-metallic materials, double perovskites structure, first-principle density functional theory.

*Corresponding author.
Email: (Y. P. Liu), chen_shao_hua197@yahoo. (S. H. Chen), (H. R. Fuh), (Y. K. Wang)

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