Article ID Journal Published Year Pages File Type
1330479 Journal of Solid State Chemistry 2012 7 Pages PDF
Abstract

Based on the density functional theory as implemented in the Abinit code under the virtual crystal approximation, the lattice constant, bulk modulus, elastic constants, gap energies, electron effective mass, the dielectric constants and born effective charge in In1−x−yAlxGayAs have been calculated with both GGA and LDA in the range 0≤y≤0.9801. The optical and acoustical phonon frequencies, Fröhlich coupling parameter, deformation energy and polaron effective mass are calculated and their dependence on the Ga content is examined. For AlAs, our results are in reasonable agreement with the known data in the literature; while for other contents our treatments are predictions.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► We predict phonon frequencies, Fröhlich coupling and polaron parameters. ► Elastic constants, gap energies, the dielectric constants and born effective charge are prediction.

Related Topics
Physical Sciences and Engineering Chemistry Inorganic Chemistry
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