Loading [MathJax]/jax/output/CommonHTML/jax.js
Journals
Resources
About Us
Open Access
Go to previous page

Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites <em>A</em><sub>2</sub><em>BB</em>'O<sub>6</sub> (<em>A</em>=Ca, Sr Ba; <em>B</em>,<em>B</em>'=Transition Metal Elements)

Investigation of Possible Half-Metallic Antiferromagnets on Double Perovskites <em>A</em><sub>2</sub><em>BB</em>'O<sub>6</sub> (<em>A</em>=Ca, Sr Ba; <em>B</em>,<em>B</em>'=Transition Metal Elements)

Year:    2013

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

Communications in Computational Physics, Vol. 13 (2013), Iss. 2 : pp. 526–539

Abstract

A search was made for possible half-metallic (HM) antiferromagnet (AFM) in all the (C292=406) double perovskites structures of Sr2BBO6 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 A2BBO6 comes from both the superexchange mechanism and the generalized double exchange mechanism via the B(t2g)-O2pπ-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 HM property of the compounds. For A2TcReO6 and A2CrRuO6, 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.

You do not have full access to this article.

Already a Subscriber? Sign in as an individual or via your institution

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicp.300911.090312a

Communications in Computational Physics, Vol. 13 (2013), Iss. 2 : pp. 526–539

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    14

Keywords:   

Author Details

S. H. Chen Email

Z. R. Xiao Email

Y. P. Liu Email

Y. K. Wang Email

  1. Mechanical, magneto-electronic and thermoelectric properties of Ba2MgReO6 and Ba2YMoO6 based cubic double perovskites: an ab initio study

    Ketfi, Mohammed Elamin | Essaoud, Saber Saad | Al Azar, Said M | Al-Reyahi, Anas Y | Mousa, Ahmad A | Al-Aqtash, Nabil

    Physica Scripta, Vol. 99 (2024), Iss. 1 P.015908

    https://doi.org/10.1088/1402-4896/ad1021 [Citations: 12]
  2. Luminescent and thermal properties of a novel double perovskite La2MgTiO6:Dy3+ phosphors for w-LEDs application

    Long, Juling | Xu, Yamin | Cheng, Kang | Liu, Xinyue | Huang, Weichao | Deng, Chaoyong

    Journal of Materials Science: Materials in Electronics, Vol. 34 (2023), Iss. 5

    https://doi.org/10.1007/s10854-022-09754-w [Citations: 7]
  3. Half-metallic and insulating natures in Ru-based ordered double perovskite oxides Ba2XIIIRuVO6 (X = V, Cr) induced by 3d-t2gn orbital filling

    Saad, H.-E.M. Musa | Althoyaib, S.S.

    Materials Chemistry and Physics, Vol. 190 (2017), Iss. P.230

    https://doi.org/10.1016/j.matchemphys.2016.12.062 [Citations: 12]
  4. Highly Sensitive Dual-Mode Optical Thermometry in Double-Perovskite Oxides via Pr3+/Dy3+ Energy Transfer

    Zhang, Hang | Liang, Yujun | Yang, Hang | Liu, Shiqi | Li, Haoran | Gong, Yuming | Chen, Yongjun | Li, Guogang

    Inorganic Chemistry, Vol. 59 (2020), Iss. 19 P.14337

    https://doi.org/10.1021/acs.inorgchem.0c02118 [Citations: 88]