Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe2
Source abstract
Abstract
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density functional theory with advanced meta-generalized gradient approximations (meta-GGAs) and linear response time-dependent density functional theory (TDDFT) with state-of-the-art exchange-correlation kernels, we investigate the electronic, vibrational, and optical properties in 1 T -TiSe 2 with and without CDW. In both bulk and monolayer TiSe 2 , the electronic bands and phonon dispersions in either normal or CDW (semiconducting) phase are described well via meta-GGAs, which separate the valence and conduction bands just as HSE06 does but with significantly more computational feasibility. The experimentally observed humps of electron energy loss spectroscopy are successfully reproduced in TDDFT. Our work opens the door to simulating these complexities in CDW compounds from first principles by revealing meta-GGAs as an accurate low-cost alternative to HSE06.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: 2D Materials and Applications · Chalcogenide Semiconductor Thin Films · Organic and Molecular Conductors Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (75)
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