Varying Cu-Ti hybridization near the Fermi energy in Cu$_{x}$TiSe$_{2}$: Results from supercell calculations

Details Varying Cu-Ti hybridization near the Fermi energy in Cu$_{x}$TiSe$_{2}$: Results from supercell calculations Varying Cu-Ti hybridization near the Fermi energy in Cu$_{x}$TiSe$_{2}$: Results from supercell calculations

2006-12-05

arxiv.org/abs/cond-mat/0612109v1

Physics

Condensed Matter

Materials Science

5 pages, 4 figures 2 tables

Scientific paper

10.1103/PhysRevB.76.153103

The properties of Cu$_{x}$TiSe$_{2}$ are studied by band structure calculation based on the density functional theory for supercells. The density-of-states (DOS) for $x$=0 has a sharply raising shoulder in the neighborhood of the Fermi energy, $E_F$, which can be favorable for spacial charge modulations. The Cu impurity adds electrons and brings the DOS shoulder below $E_F$. Hybridization makes the Ti-d DOS at $E_F$, the electron-phonon coupling and the Stoner factor very large. Strong pressure dependent properties are predicted from the calculations, since the DOS shoulder is pushed to higher energy at a reduced lattice constant. Effects of disorder are also expected to be important because of the rapidly varying DOS near $E_F$.

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