We present a new scheme to study the linear response of crystals which combines the advantages of the dielectric-matrix and supercell (‘‘direct’’) approaches yet avoids many of their drawbacks. The numerical complexity of the algorithm is of the same order as that of a self-consistent calculation for the unperturbed system. The method is not restricted to local perturbations as the dielectric-matrix one nor to short wavelengths as the direct one. As an application, we calculate the long-wavelength optical phonons in Si and GaAs, both transverse and longitudinal, using norm-conserving pseudopotentials, and without any use of supercells.

Green’s-function approach to linear response in solids / Baroni, S.; Giannozzi, P.; Testa, A.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 58:18(1987), pp. 1861-1864. [10.1103/PhysRevLett.58.1861]

Green’s-function approach to linear response in solids

Baroni, S.;Giannozzi, P.;Testa, A.
1987-01-01

Abstract

We present a new scheme to study the linear response of crystals which combines the advantages of the dielectric-matrix and supercell (‘‘direct’’) approaches yet avoids many of their drawbacks. The numerical complexity of the algorithm is of the same order as that of a self-consistent calculation for the unperturbed system. The method is not restricted to local perturbations as the dielectric-matrix one nor to short wavelengths as the direct one. As an application, we calculate the long-wavelength optical phonons in Si and GaAs, both transverse and longitudinal, using norm-conserving pseudopotentials, and without any use of supercells.
1987
58
18
1861
1864
Baroni, S.; Giannozzi, P.; Testa, A.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12029
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