Calculation of phonons in the pyrite phases of sodium superoxide
- 15 July 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 28 (2) , 997-1001
- https://doi.org/10.1103/physrevb.28.997
Abstract
Computer-simulation molecular-dynamics calculations based upon rigid-ion interatomic potentials are used to investigate the orientationally disordered pyrite phase of Na. The ordered pyrite phase is studied with quasiharmonic lattice dynamics. The calculated phonon frequencies are compared with the results of recent inelastic neutron scattering experiments.
Keywords
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