Origin of the charge density wave in 1T-TiSe2 | Zendy

Zhiyong Zhu | Zendy; Yingchun Cheng | Zendy; Udo Schwingenschlögl | Zendy

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Origin of the charge density wave in 1T-TiSe2

Author(s) -

Zhiyong Zhu,

Yingchun Cheng,

Udo Schwingenschlögl

Publication year - 2012

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.85.245133

Subject(s) - delocalized electron , charge density wave , charge (physics) , electron , condensed matter physics , physics , wave function , instability , symmetry (geometry) , phase transition , ab initio , materials science , quantum mechanics , mathematics , superconductivity , geometry

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

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