We present a self-consistent linear response calculation of phonon dispersion relations in LiH and LiD. Our calculations are performed within density-functional perturbation theory using the local-density approximation and the plane-wave pseudopotential method with the inclusion of the non-linear core correction for exchange and correlation. We accurately estimate zero-point effects on the structural properties at zero temperature. The calculated lattice parameter is a little too small with respect to experiment. The non linear core correction and the inclusion of zero-point effects reduce the discrepancy from 5.1% to 2.5%. Good agreement is obtained between calculated and observed phonon dispersions.

The phonon spectra of LiH and LiD from density-functional perturbation theory / G., Roma; Bertoni, Carlo Maria; S., Baroni. - In: SOLID STATE COMMUNICATIONS. - ISSN 0038-1098. - STAMPA. - 98:(1996), pp. 203-207.

The phonon spectra of LiH and LiD from density-functional perturbation theory

BERTONI, Carlo Maria;
1996

Abstract

We present a self-consistent linear response calculation of phonon dispersion relations in LiH and LiD. Our calculations are performed within density-functional perturbation theory using the local-density approximation and the plane-wave pseudopotential method with the inclusion of the non-linear core correction for exchange and correlation. We accurately estimate zero-point effects on the structural properties at zero temperature. The calculated lattice parameter is a little too small with respect to experiment. The non linear core correction and the inclusion of zero-point effects reduce the discrepancy from 5.1% to 2.5%. Good agreement is obtained between calculated and observed phonon dispersions.
98
203
207
The phonon spectra of LiH and LiD from density-functional perturbation theory / G., Roma; Bertoni, Carlo Maria; S., Baroni. - In: SOLID STATE COMMUNICATIONS. - ISSN 0038-1098. - STAMPA. - 98:(1996), pp. 203-207.
G., Roma; Bertoni, Carlo Maria; S., Baroni
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/310174
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