KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
MetadataShow full item record
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