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Elastic Constants of Crystals from Linear-Response Theory

Baroni, S.
•
Giannozzi, P.
•
Testa, A.
1987
  • journal article

Periodico
PHYSICAL REVIEW LETTERS
Abstract
We propose a new scheme to calculate the elastic constants of solids which is based on linear-response theory. Elastic constants are given directly by a single self-consistent calculation (i.e., they are not obtained by numerical differentiation of total energies or stresses). As an illustration, we apply our procedure to the determination of the equilibrium lattice constant, bulk modulus, and pressure derivative of the bulk modulus of silicon.
DOI
10.1103/PhysRevLett.59.2662
WOS
WOS:A1987L084400012
Archivio
http://hdl.handle.net/20.500.11767/15957
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-4243654070
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metadata only access
Soggetti
  • Settore FIS/03 - Fisi...

Scopus© citazioni
73
Data di acquisizione
Jun 2, 2022
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Visualizzazioni
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Data di acquisizione
Apr 19, 2024
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