Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations

Y. P. Liu; H. R. Fuh; Y. K. Wang

doi:10.1016/j.jmmm.2013.04.023

Study of the half-metallic materials double perovskites Sr ₂ZnBO₆ (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations

Y. P. Liu
, H. R. Fuh
, Y. K. Wang^*

^*Corresponding author for this work

Graduate Institute of Mass Communication

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

26 Citations (Scopus)

Abstract

Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr₂ZnBO₆ (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting e_g band of the B ion, which causes half-metallicity at the Fermi level except Sr ₂ZnCoO₆ becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.

Original language	English
Pages (from-to)	25-29
Number of pages	5
Journal	Journal of Magnetism and Magnetic Materials
Volume	341
DOIs	https://doi.org/10.1016/j.jmmm.2013.04.023
Publication status	Published - 2013

Keywords

Double perovskites structure
First-principle density functional theory
Half-metallic material

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

Access to Document

10.1016/j.jmmm.2013.04.023

Cite this

@article{0d0a0c75a3d34da4b224f43d6739c00d,

title = "Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations",

abstract = "Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.",

keywords = "Double perovskites structure, First-principle density functional theory, Half-metallic material",

author = "Liu, \{Y. P.\} and Fuh, \{H. R.\} and Wang, \{Y. K.\}",

note = "Funding Information: The calculations were carried out at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge resource support from the Computational Materials Research Focus Group (CMRFG) and financial supports from the Dr. Chun-Yen Chang and the Center for General Education of National Normal University . The authors would also like to thank the National Center for High-performance Computing for computer time and use of their facilities.",

year = "2013",

doi = "10.1016/j.jmmm.2013.04.023",

language = "English",

volume = "341",

pages = "25--29",

journal = "Journal of Magnetism and Magnetic Materials",

issn = "0304-8853",

publisher = "Elsevier BV",

}

TY - JOUR

T1 - Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations

AU - Liu, Y. P.

AU - Fuh, H. R.

AU - Wang, Y. K.

N1 - Funding Information: The calculations were carried out at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge resource support from the Computational Materials Research Focus Group (CMRFG) and financial supports from the Dr. Chun-Yen Chang and the Center for General Education of National Normal University . The authors would also like to thank the National Center for High-performance Computing for computer time and use of their facilities.

PY - 2013

Y1 - 2013

N2 - Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.

AB - Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.

KW - Double perovskites structure

KW - First-principle density functional theory

KW - Half-metallic material

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DO - 10.1016/j.jmmm.2013.04.023

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