Paolo Giannozzi

<i>Ab initio</i>calculation of phonon dispersions in semiconductors

The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...

Phonons and related crystal properties from density-functional perturbation theory

This article reviews the current status of lattice-dynamical calculations in\ncrystals, using density-functional perturbation theory, with emphasis on the\nplane-wave pseudo-pot...

Green’s-function approach to linear response in solids

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 ...

Phonon dispersions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ga</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi mathvariant="normal">−</mml:mi><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>As alloys

The vibrational properties of ${\mathrm{Ga}}_{\mathit{x}}$${\mathrm{Al}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$As alloys have been studied using large supercells to simulate the ...

Elastic Constants of Crystals from Linear-Response Theory

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 c...

Phonon spectra of ultrathin GaAs/AlAs superlattices: An<i>ab initio</i>calculation

Phonon spectra of ultrathin (GaAs${)}_{\mathrm{n}}$(AlAs${)}_{\mathrm{n}}$ (001) superlattices are studied theoretically using linear-response density-functional techniques. Res...

High-pressure low-symmetry phases of cesium halides

In this article, the relative stability of different high-pressure phases of various cesium halides is studied from first principles and analyzed using the Landau theory of phas...

A first-principles derived parametrization for the adiabatic bond charge model