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First-principle calculation on nearly half-metallic antiferromagnetic behavior of double perovskites La2VReO6 |
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| Authors: | SH ChenZR Xiao YP LiuPH Lee YK Wang |
| Institution: | a Department of Physics, National Taiwan University, Taipei 106, Taiwan b Graduate Institute of Applied Physics, National Chengchi University, Taipei 11605, Taiwan c The Affiliated Senior High School of National Taiwan Normal University, Taipei 106, Taiwan d Institute of Physics, Academia Sinica, Taipei 11529, Taiwan e Center for General Education and Department of Physics, National Taiwan Normal University, Taipei 106, Taiwan |
| Abstract: | While it was recently found that La2VTcO6 and La2VCuO6 are promising candidates for half-metallic antiferromagnets (HM-AFM), the search continues for other potential candidates of HM-AFM in the double perovskites structure La2BB′O6 (B, B′=transition metal). La2VReO6 is found to be a nearly HM-AFM. Furthermore, considering correlation and spin-orbital coupling (SOC) effects in transition metals, it is still nearly a HM-AFM after generalized gradient approximation with correction of on-site Coulomb interaction and SOC calculations, as reported herein. |
| Keywords: | Half-metal antiferromagnet GGA+U Superexchange Generalized double exchange |
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