Electronic structure and optical properties of thallium
- 1 January 1977
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 7 (1), 97-104
- https://doi.org/10.1088/0305-4608/7/1/019
Abstract
A relativistic APW calculation of the bandstructure of thallium is presented. Exchange has been evaluated according to the Slater free-electron expression with parameter 1 or 2/3. In using the Kohn-Sham value the calculated Fermi surface is in very good agreement with dHvA experiments, the position of the 5d doublet near the bottom of the valence band is found 2.6 eV above the experimental XPS value. With full Slater exchange the 5d doublet falls, relative to EF, at a position near the XPS value, while the agreement with Fermi surface data becomes worse in comparison to that of Kohn-Sham exchange. The omega 2 epsilon 2 spectra calculated with alpha =2/3 exchange are in good accordance with experiment, especially for photon energies h(cross) omega <3 eV.Keywords
This publication has 20 references indexed in Scilit:
- Optical properties of single crystal thallium between 0.6 and 5 eVJournal of Physics F: Metal Physics, 1975
- Calculation of optical properties of white tinJournal of Physics F: Metal Physics, 1975
- Tetrahedron method of zone integration: Inclusion of matrix elementsPhysical Review B, 1975
- Electronic and optical properties of metallic tinJournal of Physics F: Metal Physics, 1974
- The electronic structure of h.c.p. YtterbiumSolid State Communications, 1971
- A pseudopotential calculation of the Fermi surface and of magnetic breakdown effects in thalliumJournal of Physics F: Metal Physics, 1971
- Влияние обмена на зон ную структуру цинка и кадмияIl Nuovo Cimento B (1971-1996), 1971
- de Haas—van Alphen Effect in ThalliumPhysical Review B, 1970
- Influence of the Phonon Spectra of In-Tl Alloys on the Superconducting Transition TemperaturesPhysical Review B, 1970
- Structure of Thallium and Gadolinium at Low TemperaturesPhysical Review B, 1958