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Cation ordering induced semiconductor to half metal transition in La2NiCrO6

机译：阳离子有序诱导的半导体向La2NiCrO6中的半金属过渡

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La2NiCrO6, previously proposed to be a candidate of half metallic antiferromagnetism, is revisited using the first-principles calculation. Electron correlation is considered and cation ordering effects are studied by arranging Ni and Cr atoms along [111] and [001]. For the [111] case, which corresponds to an ordered double perovskite, a monoclinic structure is predicted to be the most stable. In contrast to the previous study, it is insulating from the calculation of electron structure. Attractively, the magnetic coupling of Ni and Cr is sensitive to electron correlation, i.e., it is antiferromagnetic in the GGA calculation, whereas the ferromagnetic state is favoured when electron correlation (U) is turned on. For the [001] case, it is ferromagnetic whether U is included or not. Interestingly, a semiconductor to half metal transition is expected according to the GGA + U method, and the half metallic character could be preserved under both compressive and tensile strain.
机译：La2NiCrO6，以前被提议为半金属反铁磁性的候选者，使用第一原理计算进行了重新讨论。考虑电子相关性，并通过沿[111]和[001]排列Ni和Cr原子来研究阳离子有序效应。对于[111]情况，它对应于有序的双钙钛矿，单斜晶结构被认为是最稳定的。与先前的研究相反，它与电子结构的计算是绝缘的。有吸引力的是，Ni和Cr的磁耦合对电子相关性敏感，即，在GGA计算中它是反铁磁性的，而当打开电子相关性（U）时，铁磁性状态是有利的。对于[001]情况，是否包含U是铁磁性的。有趣的是，根据GGA + U方法，有望实现半导体向半金属的转变，并且在压缩应变和拉伸应变下都可以保留半金属特性。

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