Origin of the charge density wave in 1T-TiSe2

Zhiyong Zhu, Yingchun Cheng, Udo Schwingenschlögl

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Abstract

All-electron ab initio calculations are used to study the microscopic origin of the charge density wave (CDW) in 1T-TiSe2. A purely electronic picture is ruled out as a possible scenario, indicating that the CDW transition in the present system is merely a structural phase transition. The CDW instability is the result of a symmetry lowering by electron correlations occurring with electron localization. Suppression of the CDW in pressurized and in Cu-intercalated 1T-TiSe2 is explained by a delocalization of the electrons, which weakens the correlations and counteracts the symmetry lowering.
Original languageEnglish (US)
JournalPhysical Review B
Volume85
Issue number24
DOIs
StatePublished - Jun 27 2012

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