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arXiv 0704.2501cond-mat.str-elcond-mat.mtrl-sci
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强关联BaVS $_3$中的竞争巡游态和局域态

Competing itinerant and localized states in strongly correlated BaVS$_3$

Frank Lechermann, Silke Biermann, Antoine Georges

摘要:

研究了准低维硫化钒\bavs 3在磁有序温度以上不同相的电子结构。利用密度泛函理论及其与动力学平均场论的结合,我们跟踪了相关低能电子态在冷却过程中的演化。因此,我们在第一次结构转变后从室温六方相到正交相的金属状态下进行,并在金属-绝缘体转变下方以单斜绝缘相结束。由于低对称性和预期的站点间的相关性,后一阶段内的细胞动力学平均场论治疗。一般讨论如何有趣的能带结构和强关联效应之间的相互作用,导致稳定的各种电子相随温度降低。

英文摘要:

The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean field theory, we follow the evolution of the relevant low-energy electronic states on cooling. Hence we go in the metallic regime from the room temperature hexagonal phase to the orthorhombic phase after the first structural transition, and close with the monoclinic insulating phase below the metal-insulator transition. Due to the low symmetry and expected intersite correlations, the latter phase is treated within cellular dynamical mean-field theory. It is generally discussed how the intriguing interplay between band-structure and strong-correlation effects leads to the stabilization of the various electronic phases with decreasing temperature.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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