Fermi surface of technetium from a constant-energy-search Korringa-Kohn-Rostoker band-theory calculation
- 15 July 1977
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 16 (2) , 736-740
- https://doi.org/10.1103/physrevb.16.736
Abstract
We generate two muffin-tin potentials for technetium using Slater exchange and calculate the Fermi energies and Fermi surfaces very accurately using the constant-energy-search Korringa-Kohn-Rostoker method. An explanation for experimental de Haas-van Alphen frequencies that were not previously understood is proposed. The bare-band theory contribution to the low-temperature specific heat is mJ/mole for the better potential. We demonstrate the feasibility of using the methods outlined in this paper for carrying out highly detailed calculations on hcp metals.
Keywords
This publication has 12 references indexed in Scilit:
- On the calculation of the energy of a Bloch wave in a metalPublished by Elsevier ,2004
- Calculation of Constant-Energy Surfaces for Copper by the Korringa-Kohn-Rostoker MethodPhysical Review B, 1967
- Superconducting Properties of TechnetiumPhysical Review B, 1967
- Combined Interpolation Scheme for Transition and Noble MetalsPhysical Review B, 1967
- Interpolation Scheme for Band Structure of Noble and Transition Metals: Ferromagnetism and Neutron Diffraction in NiPhysical Review B, 1966
- Band Structure and Fermi Surface for RheniumPhysical Review B, 1966
- Energy Band Structures of Selenium and Tellurium (Kohn‐Rostoker Method)Physica Status Solidi (b), 1966
- Energy Bands in Periodic Lattices—Green's Function MethodPhysical Review B, 1961
- Simplified LCAO Method for the Periodic Potential ProblemPhysical Review B, 1954
- Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic LithiumPhysical Review B, 1954