华东师范大学信息科学技术学院;
基于密度泛函理论和密度泛函微扰理论的第一性原理计算了R相和M1相VO2的电子能带结构和声子色散关系.计算发现:R相VO2的金属性主要来自于未满的t2g轨道中能量最低的3条轨道,当温度低于340 K时,由于V原子链的二聚化和扭曲作用使M1相中的2条t2g轨道降至费米能级以下,从而使M1相表现出半导体特性;在VO2的声子色散谱中沿ΓM和ΓZ方向出现了明显的声子软模,导致这一软模出现的原因是晶体中的电-声相互作用;因此,电-声相互作用是导致VO2金属-绝缘结构相变的直接原因.
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基本信息:
DOI：
中图分类号:O469
引用信息:
[1]韩斌,孙放.VO_2金属-绝缘结构相变第一性原理研究[J],2012,11(01):73-77.
基金信息:
国家自然科学基金项目(10775053,61076089)