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Volume 13, Issue 2
Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=Transition Metal Elements)

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

Commun. Comput. Phys., 13 (2013), pp. 526-539.

Published online: 2013-02

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  • Abstract

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the ($C_2^{29}$=406) double perovskites structures of Sr2$BB′$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 $A$2MoOsO6, $A$2TcReO6, $A$2CrRuO6, where $A$=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of $A$2$BB′$O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the $B$($t$2$g$)-O2$p$$π$-$B′$($t$2$g$) coupling, with the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+$U$) by introducing +SOC and +$U$ corrections. It is found that the SOC effect has much less influence than the correlation effect on the HM property of the compounds. For $A$2TcReO6 and $A$2CrRuO6, after+$U$, they become nearly Mott-Insulators. In the future, it is hoped that there will be further experimental confirmation for these possible HM-AFM candidates.

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@Article{CiCP-13-526, author = {S. H. Chen, Z. R. Xiao, Y. P. Liu and Y. K. Wang}, title = {Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=Transition Metal Elements)}, journal = {Communications in Computational Physics}, year = {2013}, volume = {13}, number = {2}, pages = {526--539}, abstract = {

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the ($C_2^{29}$=406) double perovskites structures of Sr2$BB′$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 $A$2MoOsO6, $A$2TcReO6, $A$2CrRuO6, where $A$=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of $A$2$BB′$O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the $B$($t$2$g$)-O2$p$$π$-$B′$($t$2$g$) coupling, with the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+$U$) by introducing +SOC and +$U$ corrections. It is found that the SOC effect has much less influence than the correlation effect on the HM property of the compounds. For $A$2TcReO6 and $A$2CrRuO6, after+$U$, they become nearly Mott-Insulators. In the future, it is hoped that there will be further experimental confirmation for these possible HM-AFM candidates.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.300911.090312a}, url = {http://global-sci.org/intro/article_detail/cicp/7234.html} }
TY - JOUR T1 - Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=Transition Metal Elements) AU - S. H. Chen, Z. R. Xiao, Y. P. Liu & Y. K. Wang JO - Communications in Computational Physics VL - 2 SP - 526 EP - 539 PY - 2013 DA - 2013/02 SN - 13 DO - http://doi.org/10.4208/cicp.300911.090312a UR - https://global-sci.org/intro/article_detail/cicp/7234.html KW - AB -

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the ($C_2^{29}$=406) double perovskites structures of Sr2$BB′$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 $A$2MoOsO6, $A$2TcReO6, $A$2CrRuO6, where $A$=Ca, Sr, Ba, are all potential candidates for HM-AFM. The AFM of $A$2$BB′$O6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the $B$($t$2$g$)-O2$p$$π$-$B′$($t$2$g$) coupling, with the latter also being the origin of their HM. Also considered were the effects of spin-orbit coupling (SOC) and correlation (+$U$) by introducing +SOC and +$U$ corrections. It is found that the SOC effect has much less influence than the correlation effect on the HM property of the compounds. For $A$2TcReO6 and $A$2CrRuO6, after+$U$, they become nearly Mott-Insulators. In the future, it is hoped that there will be further experimental confirmation for these possible HM-AFM candidates.

S. H. Chen, Z. R. Xiao, Y. P. Liu and Y. K. Wang. (2013). Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites A2BB'O6 (A=Ca, Sr Ba; B,B'=Transition Metal Elements). Communications in Computational Physics. 13 (2). 526-539. doi:10.4208/cicp.300911.090312a
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