Structural properties of Si and GaP |
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| Authors: | C.O. Rodriguez |
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| Affiliation: | Instituto de Física de Líquidos y Sistemas Biológicos (IFLYSIB). (CONICET- CICPBA - Universidad Nacional de La Plata), c.c. 565, 1900 - La Plata, Argentina |
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| Abstract: | Total energies are calculated for crystalline Si and GaP within the local-density functional formalism using first principles non-local pseudopotentials. Ground state structural properties (total energy, bulk modulus and lattice constant) are obtained for Si and GaP and are in good agreement with experimental values (differences < 6%). Si is used as a test and compared with other theoretical calculations. |
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