Pressure dependence of exchange interactions in NiO
Pressure dependence of exchange interactions in NiO
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NiO 中交换相互作用的压力依赖性
DOI：
10.1103/physrevb.74.054421
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发表时间：
2006
影响因子：
3.7
通讯作者：
Bi‐Yu Tang
中科院分区：
文献类型：
--
作者：
Wei‐Bing Zhang;Yu;Keli Han;Bi‐Yu Tang
基于第一性原理计算，我们系统地研究了高压下NiO的磁交换相互作用及其相关性质。使用GGA+U获得精确的磁交换参数。超交换常数的压力依赖性与实验结果非常吻合。本文的结果也从理论上证明了在高压下NiO的Bloch定律是成立的。此外，还计算了高压下的尼尔温度和菱面体畸变。这些结果与实验结果一致，并对相关机理进行了讨论。
we investigate systematically the magnetic exchange interactions and related properties of nio under high pressure based on first-principles calculations. accurate magnetic exchange parameters are obtained using gga+u. the pressure dependence of the superexchange constants are found to be in excellent agreement with experiment. present results also give a theoretical evidence that the bloch's law is valid under high pressure in the case of nio. in addition, the neel temperature and the rhombohedral distortion under high pressure are evaluated. these results are consistent with experiments and the related mechanisms are also discussed.