Nickel-titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet
Nickel-titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet
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DOI：
10.1103/physrevb.91.075108
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发表时间：
2014-07
影响因子：
3.7
通讯作者：
M. Karolak;M. Edelmann;G. Sangiovanni
中科院分区：
文献类型：
--
作者：
M. Karolak;M. Edelmann;G. Sangiovanni
双钙钛矿结构的La 2 NiTiO 6是一个三维量子磁体。通过密度泛函理论，我们证明了该材料是一个处于Heisenberg极限的高自旋$d$-电子系统，并确定了其顺磁Mott相在低温（$T_{\rmN}$= 25 K）下的持续性不是由于阻挫效应，而是由于极强的耦合物理。我们的$ab$initio$-派生的多轨道基础上的多体计算预测确实动能增益时，进入磁有序相。La 2 NiTiO 6是自旋三重态Mott绝缘体的典型实现。它的独特性质可能有助于对物质相关拓扑状态的持续追求。
The double perovskite ${\rm La}_2{\rm NiTiO}_6$ is identified as a three-dimensional $S=1$ quantum magnet. By means of Density Functional Theory we demonstrate that this material is a high-spin $d$-electron system deep in the Heisenberg limit and establish that its paramagnetic Mott phase persists down to low temperatures ($T_{\rm N}$=25K) not because of frustration effects but rather for the extreme strong coupling physics. Our many-body calculations on an $ab$ $initio$-derived multi-orbital basis predict indeed a kinetic energy gain when entering the magnetically ordered phase. ${\rm La}_2{\rm NiTiO}_6$ emerges thus as a paradigmatic realization of a spin-triplet Mott insulator. Its peculiar properties may turn out to be instrumental in the ongoing chase after correlated topological states of matter.