Dynamical singlets and correlation-assisted peierls transition in VO2 -: art. no. 026404
Dynamical singlets and correlation-assisted peierls transition in VO2 -: art. no. 026404
复制标题
DOI：
10.1103/physrevlett.94.026404
复制
发表时间：
2005-01-21
影响因子：
8.6
通讯作者：
Georges, A
中科院分区：
文献类型：
--
作者：
Biermann, S;Poteryaev, A;Georges, A
基于簇动力平均场理论，结合密度泛函格式，提出了二氧化钒中金属-绝缘体由高温金红石相向低温单斜相转变的理论。强电子库仑相互作用和结构扭曲的相互作用，特别是钒原子在低温相的二聚化，起着至关重要的作用。我们发现VO2不是传统的Mott绝缘子，但由于强库仑相关而形成的动态V-V单线态对对于触发佩尔斯隙的打开是必要的。
A theory of the metal-insulator transition in vanadium dioxide from the high- temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean-field theory, in conjunction with the density functional scheme. The interplay of strong electronic Coulomb interactions and structural distortions, in particular, the dimerization of vanadium atoms in the low-temperature phase, plays a crucial role. We find that VO2 is not a conventional Mott insulator, but that the formation of dynamical V-V singlet pairs due to strong Coulomb correlations is necessary to trigger the opening of a Peierls gap.