Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides
Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides
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DOI：
10.1103/physrevlett.103.016404
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发表时间：
2009-07-03
影响因子：
8.6
通讯作者：
Zunger, Alex
中科院分区：
文献类型：
--
作者：
Chan, J. A.;Lany, Stephan;Zunger, Alex
电子相关效应，通常与开放的d或f壳层，迄今已被认为是在p轨道上只有零星的本地化2 p状态的第一行元素。我们表明，局部密度计算预测的II-VI材料含有阳离子空位的部分带占有和金属带结构的字符被删除时，正确的能量分裂占据和未占据的p轨道被恢复。这种转变到莫特绝缘相的结构，电子和磁性能的显着变化沿着整个系列（ZnO，ZnS，ZnSe和ZnTe），并阻碍铁磁性。因此，重要的相关效应，由于开放的p壳层存在不仅为第一行（2 p）的元素，但也为更重的阴离子，如Te（5 p）。
Electronic correlation effects, usually associated with open d or f shells, have so far been considered in p orbitals only sporadically for the localized 2p states of first-row elements. We demonstrate that the partial band occupation and the metallic band-structure character as predicted by local density calculations for II-VI materials containing cation vacancies is removed when the correct energy splitting between occupied and unoccupied p orbitals is recovered. This transition into a Mott-insulating phase dramatically changes the structural, electronic and magnetic properties along the entire series (ZnO, ZnS, ZnSe, and ZnTe), and impedes ferromagnetism. Thus, important correlation effects due to open p shells exist not only for first-row (2p) elements, but also for much heavier anions like Te (5p).