Electronic structure of Sc
- 15 December 1979
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 20 (12) , 5313-5317
- https://doi.org/10.1103/physrevb.20.5313
Abstract
The self-consistent band structure of Sc has been calculated using an improved potential. The results are compared with experiment and with our previous calculation, which used the standard muffin-tin approximation. The new calculation is in much better agreement with thermomodulation and photoemission data and demonstrates the size and character of changes caused by corrections to the standard muffin-tin approximation. Charge-density distributions are also shown which graphically indicate the charge transfer toward the hydrogen position.
Keywords
This publication has 11 references indexed in Scilit:
- Electronic structure of metal hydrides. III. Photoelectron spectroscopy studies of Sc, Y, and LuPhysical Review B, 1979
- Magnetic and crystal-field properties of dysprosium dihydrides and trihydrides fromMössbauer studiesPhysical Review B, 1979
- Electronic structure of metal hydrides. II. Band theory of Scand YPhysical Review B, 1979
- Electronic structure of metal hydrides. I. Optical studies of Sc, Y, and LuPhysical Review B, 1979
- X-ray photoemission spectroscopy study of zirconium hydridePhysical Review B, 1979
- Electronically driven tetragonal distortion in TiH2Solid State Communications, 1979
- Isotope Effect on the Electronic Spin Density in PdH SuperconductorPhysical Review Letters, 1978
- Band structure and superconductivity ofandPhysical Review B, 1978
- X-ray photoelectron studies of scandium and its hydride and oxideJournal of Physics F: Metal Physics, 1977
- Explicit local exchange-correlation potentialsJournal of Physics C: Solid State Physics, 1971