Linearized force constants method for lattice dynamics in mixed semiconductors

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dc.creatorNassour, Ayoub
dc.creatorHugel, Joseph
dc.creatorPostnikov, A. V.
dc.date2007-09-19
dc.date.accessioned2026-07-07T08:52:44Z
dc.date.available2026-07-07T08:52:44Z
dc.descriptionA simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions. The method uses an observation that the interatomic force constants, calculated ab initio for a number of microscopic configurations in the systems cited, show a clear linear variation of the main (diagonal) values of the interatomic force constants with the corresponding bond length. We formulate simple rules about how to recover the individual 3x3 subblocks of the force constants matrix in their local (bonds-related) coordinate systems and how to transform them into a global (crystal cell-related) coordinate system. Test calculations done for 64-atom supercells representing different concentrations of (Zn,Be)Se and (Ga,In)As show that the phonon frequencies and compositions of eigenvectors are faithfully reproduced in a linearized force constants calculation, as compared to true ab initio calculations.
dc.descriptionto appear in the proceedings of the Phonons2007 conference (Paris, July 2007)
dc.identifierhttps://arxiv.org/abs/0709.3104
dc.identifierhttp://arxiv.org/abs/0709.3104
dc.identifierJournal of Physics: Conference Series 92, 012139 (2007)
dc.identifierdoi:10.1088/1742-6596/92/1/012139
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/145380
dc.subjectMaterials Science
dc.subjectDisordered Systems and Neural Networks
dc.titleLinearized force constants method for lattice dynamics in mixed semiconductors
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