Half-metallic property induced by double exchange interaction in the double perovskite Bi2BB'O6 (B, B0 = 3d transitional metal) via first-principles calculations

Hong Zong Lin; Chia Yang Hu; Po Han Lee; Albert Zhong Ze Yan; Wen Fang Wu; Yang Fang Chen; Yin Kuo Wang

doi:10.3390/ma12111844

Half-metallic property induced by double exchange interaction in the double perovskite Bi₂BB'O₆ (B, B0 = 3d transitional metal) via first-principles calculations

Hong Zong Lin, Chia Yang Hu, Po Han Lee^*, Albert Zhong Ze Yan, Wen Fang Wu, Yang Fang Chen, Yin Kuo Wang

^*Corresponding author for this work

Graduate Institute of Mass Communication

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

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.

Original language	English
Article number	1844
Journal	Materials
Volume	12
Issue number	11
DOIs	https://doi.org/10.3390/ma12111844
Publication status	Published - 2019 Jun 1

Keywords

Double exchange
Double perovskite
Ferrimagnetic state
First-principle calculations
Half-metal

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics

Access to Document

10.3390/ma12111844

Cite this

@article{782ef98cdea54644875d8cfcd703a4c9,

title = "Half-metallic property induced by double exchange interaction in the double perovskite Bi2BB'O6 (B, B0 = 3d transitional metal) via first-principles calculations",

abstract = "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.",

keywords = "Double exchange, Double perovskite, Ferrimagnetic state, First-principle calculations, Half-metal",

author = "Lin, {Hong Zong} and Hu, {Chia Yang} and Lee, {Po Han} and Yan, {Albert Zhong Ze} and Wu, {Wen Fang} and Chen, {Yang Fang} and Wang, {Yin Kuo}",

note = "Funding Information: Y.-K.W. acknowledges the support by Taiwan Ministry of Science and Technology (MOST) through Grant No. MOST 107-2218-E-007-050. The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from NCHC and the Computational Materials Research Focus Group. P.-H.L. also acknowledges the useful discussion with professor Swe-Kai Chen. This research received no external funding. Funding Information: Acknowledgments: Y.-K.W. acknowledges the support by Taiwan Ministry of Science and Technology (MOST) through Grant No. MOST 107-2218-E-007-050. The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from NCHC and the Computational Materials Research Focus Group. P.-H.L. also acknowledges the useful discussion with professor Swe-Kai Chen. Publisher Copyright: {\textcopyright} 2019 by the authors.",

year = "2019",

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doi = "10.3390/ma12111844",

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T1 - Half-metallic property induced by double exchange interaction in the double perovskite Bi2BB'O6 (B, B0 = 3d transitional metal) via first-principles calculations

AU - Lin, Hong Zong

AU - Hu, Chia Yang

AU - Lee, Po Han

AU - Yan, Albert Zhong Ze

AU - Wu, Wen Fang

AU - Chen, Yang Fang

AU - Wang, Yin Kuo

N1 - Funding Information: Y.-K.W. acknowledges the support by Taiwan Ministry of Science and Technology (MOST) through Grant No. MOST 107-2218-E-007-050. The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from NCHC and the Computational Materials Research Focus Group. P.-H.L. also acknowledges the useful discussion with professor Swe-Kai Chen. This research received no external funding. Funding Information: Acknowledgments: Y.-K.W. acknowledges the support by Taiwan Ministry of Science and Technology (MOST) through Grant No. MOST 107-2218-E-007-050. The calculations were conducted at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from NCHC and the Computational Materials Research Focus Group. P.-H.L. also acknowledges the useful discussion with professor Swe-Kai Chen. Publisher Copyright: © 2019 by the authors.

PY - 2019/6/1

Y1 - 2019/6/1

N2 - 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.

AB - 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.

KW - Double exchange

KW - Double perovskite

KW - Ferrimagnetic state

KW - First-principle calculations

KW - Half-metal

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