Inconsistencies between experimental and theoretical band structure of TiSe$_2$

Abstract

Renew interest in the charge density wave phase of TiSe$_2$ stems from the realization of its unique driving mechanism, the so called excitonic insulator phase. Existing claims are motivated by model calculations of the band structure. In this study, angle resolved photoemsision spectroscopy and density functional theory for TiSe$_2$ are directly compared. The substantial discrepancies found between the two descriptions cast serious doubts on the exitonic insulator scenario as the correct physical mechanism underlying the periodic lattice distortion at low temperature. In particular, the formation of a valence-conduction hybridization gap in the bulk band structure is not present in the experimental data. Therefore, the origin of the structural transition in TiSe$_2$ cannot be fully explained within the existing theoretical models.