摘要:Slater相变是一种由于反铁磁序形成而导致的金属-绝缘体相变.本文采用第一性原理密度泛函计算方法研究了两种Slater绝缘体材料NaOsO3和Cd2Os2O7的电子结构,进而研究了反铁磁序排列、自旋轨道耦合和电子关联对其电子结构以及相变性质的影响.研究结果表明,非磁相的NaOsO3具有金属性;而G型线性反铁磁结构是驱动NaOsO3发生Slater相变的磁基态.此外,研究结果表明,非磁相的焦绿石Cd2Os2O7的能带结构在费米能级处是连续的,表现为金属性;并且带有磁阻挫的Cd2Os2O7发生Slater相变的条件十分苛刻,只有在自旋轨道耦合和1.8 eV电子关联的共同作用下一种全进-全出非线性反铁磁结构才能使其发生Slater相变.说明全进-全出非线性反铁磁结构是使Cd2Os2O7发生Slater相变的磁基态,而自旋轨道耦合和1.8 eV的电子关联在消除磁阻挫上起到了关键作用.
注:因版权方要求,不能公开全文,如需全文,请咨询杂志社
热门期刊
Journal of Systems Science and Systems Engineering Journal of Systems Science and Complexity Rare Metals Science China Technological Sciences Chinese Annals of Mathematics Series B Transactions of Nonferrous Metals Society of China Biomedical and Environmental Sciences Plasma Science and Technology Journal of Materials Science Technology Journal of Geographical Sciences The Journal of China Universities of Posts and Telecommunications Journal of Systematics and Evolution