Electronic structure of lithium beryllium hydride
Document Type
Article
Publication Date
1-1-1989
Abstract
Hartree-Fock band-structure and cluster calculations have been performed to study the electronic structure of LiBeH3 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 AI in the band calculation (3.2 AI in the cluster calculation), by far larger than the 2.545 AI proposed by Overhauser for a fcc superstructure of LiBeH3 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 BeH2 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. © 1989 The American Physical Society.
Publication Title
Physical Review B
Recommended Citation
Seel, M.,
Kunz, A.,
&
Hill, S.
(1989).
Electronic structure of lithium beryllium hydride.
Physical Review B,
39(11), 7949-7954.
http://doi.org/10.1103/PhysRevB.39.7949
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10005