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• W2091045503 abstract "Abstract Recent applications of local density functional theory to structure-related properties of semiconductors are reviewed with emphasis upon our own results using the ‘direct’ method. This approach has provided a unified framework for ab initio calculations for crystals, surfaces, and molecules, with no essential approximations beyond the local form of the density functional. The quantities which have been calculated include the lattice constant, frequencies and pressure coefficients of phonons at high symmetry k -points, eigenvectors of phonon modes, anharmonicity, soft-mode phase transitions, sets of interplanar forces determining entire phonon dispersion branches, and macroscopic dielectric properties including effective charges and static dielectric constants. The results are illustrated and compared with experiment for GaAs." @default.
• W2091045503 created "2016-06-24" @default.
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• W2091045503 date "1983-03-01" @default.
• W2091045503 modified "2023-09-23" @default.
• W2091045503 title "Ab initio determination of static, dynamic and dielectric properties of semiconductors" @default.
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• W2091045503 doi "https://doi.org/10.1016/0378-4363(83)90573-9" @default.
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