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• W2064952326 abstract "The phonon dispersion relations of HgSe, which is a cubic polar semiconductor with a zero energy gap, has been investigated by means of the coherent inelastic neutron scattering. The complete set of phonon branches has been determined along the [001], [110], and [111] high-symmetry directions. Using the ab initio local-density approximation with ultrasoft pseudopotentials, we have calculated the Hellmann--Feynman forces for $2ifmmodetimeselsetexttimesfi{}2ifmmodetimeselsetexttimesfi{}2$ supercell. Applying the direct method, the phonon dispersion relations and the phonon density of states have been derived. They are in good agreement with the results of the neutron-scattering data. The $1ifmmodetimeselsetexttimesfi{}1ifmmodetimeselsetexttimesfi{}10$ elongated supercell has been used to find the LO/TO splitting of the optical phonon branches for two different concentrations of free carriers. Higher free-carriers density diminish the LO/TO splitting." @default.
• W2064952326 created "2016-06-24" @default.
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• W2064952326 date "2003-03-31" @default.
• W2064952326 modified "2023-09-27" @default.
• W2064952326 title "Lattice dynamics of HgSe: Neutron scattering measurements and<i>ab initio</i>studies" @default.
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• W2064952326 doi "https://doi.org/10.1103/physrevb.67.094305" @default.
• W2064952326 hasPublicationYear "2003" @default.
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