Titanium Nitride - a correlated metal at the threshold of a Mott transition

Abstract

We investigate electron correlation effects in stoichiometric Titanium Nitride (TiN) using a combination of electronic structure and many-body calculations. In a first step, the Nth-order muffin tin orbital technique is used to obtain parameters for the low-energy Hamiltonian in the Ti-d(t2g)-band manifold. The Coulomb-interaction U and the Hund's rule exchange parameter J are estimated using a constrained Local-Density-Approximation calculation. Finally, the many-body problem is solved within the framework of the Variational Cluster Approach. Comparison of our calculations with different spectroscopy results stresses the importance of electronic correlation in this material. In particular, our results naturally explain a suppression of the TiN density of states at the Fermi level (pseudogap) in terms of the proximity to a Mott metal-insulator transition.

9 pages, submitted to PRB

References in corpus (4)

• Calculations of Hubbard U from first-principles
• Variational cluster approach to correlated electron systems in low dimensions
• Variational cluster approach to spontaneous symmetry breaking: The itinerant antiferromagnet in two dimensions
• Self-energy-functional approach: Analytical results and the Mott-Hubbard transition

Cited by in corpus (9)

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• Strongly disordered TiN and NbTiN s-wave superconductors probed by microwave electrodynamics
• Superconductivity behavior in epitaxial TiN films points at surface magnetic disorder
• Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires
• Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters
• Momentum-resolved electronic structures and strong electronic correlations in graphene-like nitride superconductors
• Momentum-resolved single-particle spectral function for TiOCl from a combination of density functional and variational cluster calculations
• Effects of spin-orbit interaction and electron correlations in strontium titanate
• Activated Layered Magnetism from Bulk TiN