Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations

Abstract

We report first principles calculations, within density functional theory, of copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging from 0 to 0.11. The effect of intercalation on the energy bands and densities of states of the host material is studied in order to better understand the cause of the superconductivity that was recently observed in these structures. We find that charge transfer from the copper atoms to the metal dichalcogenide host layers causes a gradual reduction in the number of holes in the otherwise semi-metallic pristine TiSe2, thus suppressing the charge density wave transition at low temperatures, and a corresponding increase in the density of states at the Fermi level. These effects are probably what drive the superconducting transition in the intercalated systems.

8 pages, 6 figures

References in corpus (10)

• Superconductivity in Cu_xTiSe_2
• Evidence for an excitonic insulator phase in 1T-TiSe${}_2$
• CDW, Superconductivity and Anomalous Metallic Behavior in 2D Transition Metal Dichalcogenides
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Semimetal to semimetal charge density wave transition in 1T-TiSe${}_2$
• Comparing the Weighted Density Approximation with the LDA and GGA for Ground State Properties of Ferroelectric Perovskites
• Quantum Melting of the Charge Density Wave State in 1T-TiSe2
• Evolution of the Electronic Structure of 1T-CuxTiSe2
• Electronic structure of Co_xTiSe_2 and Cr_xTiSe_2
• Varying Cu-Ti hybridization near the Fermi energy in Cu${}_x$TiSe${}_2$: Results from supercell calculations

Cited by in corpus (17)

• Charge density wave and superconducting dome in TiSe2 from electron-phonon interaction
• Spontaneous exciton condensation in 1T-TiSe2: a BCS-like approach
• Electron-Phonon Coupling and the Soft Phonon Mode in TiSe${}_2$
• Exciton condensation driving the periodic lattice distortion of 1T-TiSe2
• Electronic and vibrational properties of ${\text{TiSe}}_2$ in the charge-density wave phase from first principles
• Preformed Excitons, Orbital Selectivity, and Charge-Density-Wave Order in 1T-TiSe_2
• Exciton-phonon interactions and superconductivity bordering charge order in TiSe2
• Effect of Cu intercalation and pressure on excitonic interaction in 1T-TiSe2
• Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation
• Unveiling the Charge Density Wave Inhomogeneity and Pseudogap State in 1T-TiSe2
• Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene
• Evidence for multiband superconductivity and charge density waves in Ni-doped ZrTe${}_2$
• Trigonal-to-monoclinic structural transition in TiSe${}_2$ due to a combined condensation of $\text{q}=(\frac{1}{2},0,0)$ and $(\frac{1}{2},0,\frac{1}{2})$ phonon instabilities
• Perturbation of charge density waves in 1T-TiSe${}_2$
• Lifshitz transition enabling superconducting dome around the quantum critical point in TiSe${}_2$
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$
• ${}^{77}$Se and ${}^{63}$Cu NMR studies of the electronic correlations in Cu${}_x$TiSe${}_2$ ($x=0.05,0.07$)