Year: 2009
Type: article
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 $N\text{th}$-order muffin-tin-orbital technique is used to obtain parameters for the low-energy Hamiltonian in the $\text{Ti-}d({t}_{2g})$-band manifold. The Coulomb interaction $U$ and 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.
Source: Physical Review B
Authors: H. Allmaier, L. Chioncel, E. Arrigoni
Institutions: Graz University of Technology, University of Oradea
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: Austrian Science Fund
OpenAlex ID: W2014878098