Giant renormalization of correlation strength in 1T-TaS2 by lattice vibration

Autor:	Cheng, Li, Zhang, Shunhong, Qiao, Shuang, Wang, Xiaofeng, Liu, Lizhao, Liu, Zheng
Rok vydání:	2019
Předmět:	Condensed Matter - Strongly Correlated Electrons
Druh dokumentu:	Working Paper
Popis:	The lattice thermodynamics of a 1T-TaS2 layer, e.g. the spontaneous formation of a sqrt13*sqrt13 commensurate charge density wave (CCDW) and vibrations around the equilibrium position, is calculated by ab initio molecular dynamics. Based on that, we examine how the ground-state electronic structure is renormalized by lattice temperature. We show that the band gap within the density functional theory plus onsite-U correction shrinks by half when the temperature raises from 0 K to 200 K. The gap size reduction is one order of magnitude larger than the temperature variation in energy. This giant temperature dependence is closely related to the CCDW-triggered Mottness in 1T-TaS2, and is expected to result in unconventional thermodynamic properties. Comment: This submission is a duplicate of the updated version of 1908.04455
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1912.09272 Zobrazit plný text záznamu View this record from Arxiv