KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/315794
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AbstractAll-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.
CitationZhu Z, Cheng Y, Schwingenschlögl U (2012) Origin of the charge density wave in 1T-TiSe2. Phys Rev B 85. doi:10.1103/PhysRevB.85.245133.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B