Investigation of possible half-metal material on double perovskites Sr 2BBO 6 (B, B=3d transition metal) using first-principle calculations

Y. P. Liu; S. H. Chen; J. C. Tung; Y. K. Wang

doi:10.1016/j.ssc.2012.01.051

Investigation of possible half-metal material on double perovskites Sr ₂BBO ₆ (B, B=3d transition metal) using first-principle calculations

Y. P. Liu, S. H. Chen, J. C. Tung, Y. K. Wang^*

^*Corresponding author for this work

Graduate Institute of Mass Communication

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

25 Citations (Scopus)

Abstract

We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr ₂BB′O ₆ (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr ₂ScCrO ₆, Sr ₂TiCrO ₆, Sr ₂MnCrO ₆, Sr ₂ZnMnO ₆ and Sr ₂ZnFeO ₆.

Original language	English
Pages (from-to)	968-973
Number of pages	6
Journal	Solid State Communications
Volume	152
Issue number	11
DOIs	https://doi.org/10.1016/j.ssc.2012.01.051
Publication status	Published - 2012 Jun

Keywords

A. Half-metal materials
C. Double perovskites
E. First-principle calculations

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/j.ssc.2012.01.051

Cite this

@article{e158bbb44dd5485c99608beb9b7d404a,

title = "Investigation of possible half-metal material on double perovskites Sr 2BBO 6 (B, B=3d transition metal) using first-principle calculations",

abstract = "We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.",

keywords = "A. Half-metal materials, C. Double perovskites, E. First-principle calculations",

author = "Liu, {Y. P.} and Chen, {S. H.} and Tung, {J. C.} 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 resources support from the Computational Materials Research Focus Group (CMRFG) and financial supports from the Center for National Science Council (99B0320), General Education of National Normal University and National Center for High-performance Computing for computer time and facilities.",

year = "2012",

month = jun,

doi = "10.1016/j.ssc.2012.01.051",

language = "English",

volume = "152",

pages = "968--973",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Limited",

number = "11",

}

TY - JOUR

T1 - Investigation of possible half-metal material on double perovskites Sr 2BBO 6 (B, B=3d transition metal) using first-principle calculations

AU - Liu, Y. P.

AU - Chen, S. H.

AU - Tung, J. C.

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 resources support from the Computational Materials Research Focus Group (CMRFG) and financial supports from the Center for National Science Council (99B0320), General Education of National Normal University and National Center for High-performance Computing for computer time and facilities.

PY - 2012/6

Y1 - 2012/6

N2 - We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.

AB - We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.

KW - A. Half-metal materials

KW - C. Double perovskites

KW - E. First-principle calculations

UR - http://www.scopus.com/inward/record.url?scp=84860306581&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860306581&partnerID=8YFLogxK

U2 - 10.1016/j.ssc.2012.01.051

DO - 10.1016/j.ssc.2012.01.051

M3 - Article

AN - SCOPUS:84860306581

SN - 0038-1098

VL - 152

SP - 968

EP - 973

JO - Solid State Communications

JF - Solid State Communications

IS - 11

ER -