Investigation of possible half-metallic antiferromagnets on double perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=TransitionMetal Elements)

S. H. Chen, Z. R. Xiao, Y. P. Liu, Y. K. Wang

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C29 2 =406) double perovskites structures of Sr2BB'O6 where BB' pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB'O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pp-B'(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearlyMott- Insulators. In the future, it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates.

Original languageEnglish
Pages (from-to)526-539
Number of pages14
JournalCommunications in Computational Physics
Volume13
Issue number2
DOIs
Publication statusPublished - 2013 Feb

Fingerprint

perovskites
orbits
transition metals
insulators
probes

Keywords

  • Generalized double exchange
  • Half-metal antiferromagnet
  • Superexchange

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

Cite this

Investigation of possible half-metallic antiferromagnets on double perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=TransitionMetal Elements). / Chen, S. H.; Xiao, Z. R.; Liu, Y. P.; Wang, Y. K.

In: Communications in Computational Physics, Vol. 13, No. 2, 02.2013, p. 526-539.

Research output: Contribution to journalArticle

@article{74b53b658be440f49f29b6bef57ee76e,
title = "Investigation of possible half-metallic antiferromagnets on double perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=TransitionMetal Elements)",
abstract = "A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C29 2 =406) double perovskites structures of Sr2BB'O6 where BB' pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB'O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pp-B'(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearlyMott- Insulators. In the future, it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates.",
keywords = "Generalized double exchange, Half-metal antiferromagnet, Superexchange",
author = "Chen, {S. H.} and Xiao, {Z. R.} and Liu, {Y. P.} and Wang, {Y. K.}",
year = "2013",
month = "2",
doi = "10.4208/cicp.300911.090312a",
language = "English",
volume = "13",
pages = "526--539",
journal = "Communications in Computational Physics",
issn = "1815-2406",
publisher = "Global Science Press",
number = "2",

}

TY - JOUR

T1 - Investigation of possible half-metallic antiferromagnets on double perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=TransitionMetal Elements)

AU - Chen, S. H.

AU - Xiao, Z. R.

AU - Liu, Y. P.

AU - Wang, Y. K.

PY - 2013/2

Y1 - 2013/2

N2 - A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C29 2 =406) double perovskites structures of Sr2BB'O6 where BB' pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB'O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pp-B'(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearlyMott- Insulators. In the future, it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates.

AB - A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C29 2 =406) double perovskites structures of Sr2BB'O6 where BB' pairs are any combination of 3d, 4d or 5d transition elements with the exception of La. Sr can also be replaced by Ca or Ba whenever HM-AFM was found and similar calculations were then performed in order to probe further possibilities. It was found that A2MoOsO6, A2TcReO6, A2CrRuO6, where A=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of A2BB'O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pp-B'(t2g) coupling, With the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+U) by introducing +SOC and +U corrections. It is found that the SOC effect has much less influence than the correlation effect on the HMproperty of the compounds. For A2TcReO6 and A2CrRuO6, after +U, they become nearlyMott- Insulators. In the future, it is hoped that therewill be further experimental confirmation for these possible HM-AFMcandidates.

KW - Generalized double exchange

KW - Half-metal antiferromagnet

KW - Superexchange

UR - http://www.scopus.com/inward/record.url?scp=84866260982&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84866260982&partnerID=8YFLogxK

U2 - 10.4208/cicp.300911.090312a

DO - 10.4208/cicp.300911.090312a

M3 - Article

AN - SCOPUS:84866260982

VL - 13

SP - 526

EP - 539

JO - Communications in Computational Physics

JF - Communications in Computational Physics

SN - 1815-2406

IS - 2

ER -