Abstract
Hartree-Fock band-structure and cluster calculations have been performed to study the electronic structure of in the cubic perovskite structure. The total energy, bulk modulus, band structure, density of states, charge densities, and x-ray structure factors are obtained. The energy minimum has been found for a lattice constant of 3.3 Å in the band calculation (3.2 Å in the cluster calculation), by far larger than the 2.545 Å proposed by Overhauser for a fcc superstructure of and used in a previous augmented-plane-wave calculation. The hydride is found to be an insulator. The essential features of the band structure can be understood in terms of the energy band of the planes present in the perovskite structure. A metal, and possible high-temperature superconductivity often envisioned for metallic hydrogen, could be obtained if beryllium is replaced by boron.
- Received 30 June 1988
DOI:https://doi.org/10.1103/PhysRevB.39.7949
©1989 American Physical Society