Cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic properties of Ba 2 Na Os O 6
Cooperative effect of electron correlation and spin-orbit coupling on the electronic and magnetic properties of Ba 2 Na Os O 6
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DOI：
10.1103/physrevb.75.052407
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发表时间：
2007-01
影响因子：
3.7
通讯作者：
Hongjun Xiang;M. Whangbo
中科院分区：
文献类型：
--
作者：
Hongjun Xiang;M. Whangbo
通过第一性原理密度泛函理论计算和分析了离子在八面体晶场中的自旋-轨道耦合态，研究了立方双钙钛矿${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$的电磁性质.结果表明，${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$的绝缘行为源于电子关联和自旋轨道耦合的共同作用。这种协同效应不仅是${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$中没有轨道有序化的原因，也是${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$.中小磁矩和弱磁各向异性的原因
The electronic and magnetic properties of the cubic double perovskite ${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$ were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an ${\mathrm{Os}}^{7+}$ $({d}^{1})$ ion at an octahedral crystal field. The insulating behavior of ${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$ was shown to originate from a cooperative effect of electron correlation and spin-orbit coupling. This cooperative effect is responsible not only for the absence of orbital ordering in ${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$ but also for a small magnetic moment and a weak magnetic anisotropy in ${\mathrm{Ba}}_{2}\mathrm{Na}\mathrm{Os}{\mathrm{O}}_{6}$.