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Open AccessArticle

Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B, B′ = 3d Transitional Metal) via First-Principles Calculations

1
Institute Industrial Engineering of National Taiwan University, Taipei 10617, Taiwan
2
Department of Applied Physics, College of Science, National Taiwan University, Taipei 10617, Taiwan
3
Department of Electro-Optical Engineering, National Taipei University of Technology, Taipei 10608, Taiwan
4
Affiliated Senior High School of National Taiwan Normal University, Taipei 10658, Taiwan
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University of Southern California, Dornsife College of Letters, Arts, and Sciences, Los Angeles, CA 90089, USA
6
Department of Mechanical Engineering, National Taiwan University, Taipei 10617, Taiwan
7
Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 10610, Taiwan
*
Authors to whom correspondence should be addressed.
Materials 2019, 12(11), 1844; https://doi.org/10.3390/ma12111844
Received: 19 March 2019 / Revised: 31 May 2019 / Accepted: 3 June 2019 / Published: 6 June 2019
(This article belongs to the Special Issue Computational Design of Complex Structural Alloys)
In this paper, we identify three possible candidate series of half-metals (HM) from Bi-based double perovskites Bi2BB′O6 (BB′ = transition metal ions) through calculations utilizing the density functional theory (DFT) and full-structural optimization, in which the generalized gradient approximation (GGA) and the strong correlation effect (GGA + U) are considered. After observing the candidate materials under four types of magnetic states, i.e., ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetic (AF), and nonmagnetic (NM), we found eight promising candidates for half-metallic materials. Under the GGA scheme, there are three ferromagnetic-half-metal (FM-HM) materials, Bi2CrCoO6, Bi2CrNiO6 and Bi2FeNiO6, and three FiM-HM materials, Bi2FeZnO6, Bi2CrZnO6 and Bi2CoZnO6. With implementation of the Coulomb interaction correction (GGA + U), we find two stable half-metallic materials: Bi2CrNiO6 and Bi2CrZnO6. We determine that the stability of some of these materials are tied to the double exchange interaction, an indirect interaction within the higher powers of localized spin interaction among transition metals via oxygen ions. Found in half-metallic materials, and especially those in the ferromagnetic (FM) state, the double exchange interaction is recognized in the FM-HM materials Bi2CrCoO6 and Bi2FeNiO6. View Full-Text
Keywords: double perovskite; first-principle calculations; half-metal; double exchange; ferrimagnetic state double perovskite; first-principle calculations; half-metal; double exchange; ferrimagnetic state
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MDPI and ACS Style

Lin, H.-Z.; Hu, C.-Y.; Lee, P.-H.; Yan, A. .-Z.; Wu, W.-F.; Chen, Y.-F.; Wang, Y.-K. Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B, B′ = 3d Transitional Metal) via First-Principles Calculations. Materials 2019, 12, 1844.

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