Electronic structure of CaSi and CaSi₂

Abstract

The electronic properties of calcium silicides (CaSi and CaSi₂) are investigated through a joint experimental and theoretical study using Bremsstrahlung Isochromat spectroscopy (BIS) and self-consistent calculation of the electronic states by the Linear Muffin-Tin Orbitals (LMTO) method in the Atomic Sphere Approximation (ASA). The peculiar crystal structure of CaSi₂ with two inequivalent Si atoms is responsible for a well defined BIS feature. We found that the calculated high energy DOS features are consistently lower in energy compared to the BIS spectra. Inclusion of the cross-sections of different states into the calculations improves the agreement between the experimental spectra and the calculated curve. We also show that considerable covalent character is present in the bond of calcium silicides.