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A study of ionic solids by means of new density-functional theory techniques |
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| Authors: | P. Cortona |
| Affiliation: | (1) Dipartimento di Fisica dell'Università degli Studi-Genova, Unità INFM and Centro FSBT/CNR, Via Dodecaneso 33, I-16146 Genova, Italia |
| Abstract: | Summary The lattice parameter, the bulk modulus and the dissociation energy of NaCl and MgO are calculated by a method which allows the direct determination of the total energy and of the charge density of a crystal. An extensive comparison with the results of standard band structure calculations is reported. In honour of Prof. Fausto Fumi on the occasion of his retirement from teaching. |
| Keywords: | General theories and computational techniques (including manybody perturbation theory density-functional theory atomic sphere approximation methods Fourier decomposition methods etc.) |
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