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

Roma, G.
•
Bertoni, C. M.
•
Baroni, S.
1996
  • journal article

Periodico
SOLID STATE COMMUNICATIONS
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.
DOI
10.1016/0038-1098(96)00067-1
WOS
WOS:A1996UA28500001
Archivio
http://hdl.handle.net/20.500.11767/12902
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0030125956
Diritti
metadata only access
Soggetti
  • Settore FIS/03 - Fisi...

Web of Science© citazioni
28
Data di acquisizione
Mar 26, 2024
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Data di acquisizione
Jun 8, 2022
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