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
doi:10.4208/cicp.190312.190712a

Abstract

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: viva.guitarra@gmail.com (Y. P. Liu), chen_shao_hua197@yahoo. com.tw (S. H. Chen), c4491141@gmail.com (H. R. Fuh), kant@ntnu.edu.tw (Y. K. Wang)
 

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