Orbital and spin orderings in YVO3 and LaVO3 in the generalized gradient approximation.
Orbital and spin orderings in YVO3 and LaVO3 in the generalized gradient approximation.
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广义梯度近似中 YVO3 和 LaVO3 的轨道和自旋排序。
DOI：
10.1103/physrevb.53.12742
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发表时间：
1996
期刊：
影响因子：
--
通讯作者：
Asada
中科院分区：
文献类型：
--
作者：
Sawada;Hamada;Terakura;Asada
使用全势线性化增广平面波方法，在广义梯度近似（GGA）中研究了 d 2 Jahn-Teller 系统的轨道和自旋排序。对于YVO 3 和LaVO 3 钙钛矿的低温扭曲晶体结构，我们表明在GGA中正确获得了轨道排序和绝缘能带结构，但在局部自旋密度近似中却没有。 ab 平面中的键长变化导致 d yz 和 d zx 轨道的 C 型和 G 型排序，进而分别稳定 YVO 3 和 LaVO 3 中的 G 型和 C 型反铁磁自旋排序。总能量计算部分证实了轨道排序和自旋排序之间的关系，并表明 GGA 中的 YVO 3 轨道排序程度仍然不够。© 1996 美国物理学会。
The orbital and spin orderings of d 2 Jahn-Teller systems are studied in the generalized gradient approximation (GGA) by using the full-potential linearized augmented-plane-wave method. For the low temperature distorted crystal structures in YVO 3 and LaVO 3 perovskites, we show that orbital orderings and insulating band structures are obtained properly in GGA, but are not in the local spin density approximation. Bond length alternations in the ab plane cause the C-type and G-type orderings of d yz and d zx orbitals, which in turn stabilize the G-type and C-type antiferromagnetic spin orderings in YVO 3 and LaVO 3, respectively. The total energy calculation partially confirms the relation between orbital and spin orderings, and indicates that the extent of the orbital ordering is still insufficient for YVO 3 in GGA.© 1996 The American Physical Society.