Calculations of phonon frequencies and dielectric constants of alkali hydrides via the density functional method
- 22 July 1991
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 3 (29) , 5515-5524
- https://doi.org/10.1088/0953-8984/3/29/006
Abstract
A convenient method for calculating phonon frequencies at q=0 and macroscopic dielectric constants in cubic insulators is developed in the framework of the density functional method: it is applicable to the case of both local and non-local pseudopotentials. The equilibrium unit-cell volume, bulk modulus, equation of state, optical vibration frequencies and static dielectric constants are calculated for LiH and NaH.Keywords
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