Electronic structure of stoichiometric and off-stoichiometric
- 15 November 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 38 (14) , 9538-9544
- https://doi.org/10.1103/physrevb.38.9538
Abstract
We have determined the electronic structure of stoichiometric and substoichiometric TaC by means of the relativistic Korringa-Kohn-Rostoker Green’s-function method. The introduction of vacancies was treated within the coherent-potential approximation. We find that the main difference between the ordered and disordered compound is a charge transfer from the nonmetal to the metal atom. Additional vacancy states (-3.0 eV below the Fermi energy) play a minor role. We calculate x-ray photoemission spectroscopy (XPS) intensities for both stoichiometric and substoichiometric cases and find (unlike previous calculations) excellent agreement with the XPS data. We also compare our results with the measured linear specific-heat coefficient and find that the sharp drop seen in this quantity with increasing vacancy concentration cannot be explained by our results.Keywords
This publication has 19 references indexed in Scilit:
- Defect states in substoichiometric tantalum carbidePhysical Review B, 1986
- Electronic structure of substoichiometric carbides and nitrides of titanium and vanadiumPhysical Review B, 1986
- Bloch spectral functions for complex lattices: applications to substoichiometric TiNxand the Fermi surface of TiNxJournal of Physics F: Metal Physics, 1985
- On the electronic structure of TiNxJournal of Physics F: Metal Physics, 1985
- Vacancy induced changes in the electronic structure of titanium carbide—I. Band structure and density of statesJournal of Physics and Chemistry of Solids, 1985
- Electronic structure of unoccupied states of TiC, TiN, and VN by electron-energy-loss-spectroscopySolid State Communications, 1982
- A relativistic theory of electronic structure in AucPt1-calloysJournal of Physics F: Metal Physics, 1982
- On the electronic structure of random metallic alloys containing heavy elements: a relativistic theoryJournal of Physics F: Metal Physics, 1980
- Linear-combination-of-atomic-orbitals-coherent-potential-approximation studies of carbon vacancies in the substoichiometric refractory monocarbides , , andPhysical Review B, 1980
- The XPS valence band spectra of NbCZeitschrift für Physik B Condensed Matter, 1980