| Автор | Niels Egede Christensen |
| Дата выпуска | 1987-01-01 |
| dc.description | Physical and chemical trends of the properties of semiconductors are studied on the basis of first-principles electronic structure calculations. Total-energy calculations for compounds under pressure and in various (hypothetical) crystal structures are performed within the local-density approximation. The self-consistent band structures are calculated by means of the LMTO method. By transformation of the orbitals to an orthogonal basis sp<sup>3</sup> bond orders are derived, and a transformation to a tight-binding basis allows the derivation of ionicities, polarities, metallicities etc from the first-principles potential parameters. The theoretical ionicities relate fairly well to the empirical Phillips scale, and it is shown that a critical value close to 0.8 separates the fourfold and sixfold coordinated crystal structures. Optical-phonon and "absolute" hydrostatic deformation potentials are derived, and a simple scheme is suggested for the calculation of band lineups in semiconductor heterostructures. The band offsets are derived from the assumption of a partial alignment of the "dielectric midgap energy" (DME) levels of the two compound semiconductors. The DME is related to the charge-neutrality points introduced by Tejedor and Flores, and by Tersoff. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Calculation of Cohesive and Bonding Properties and Structural Stability of Semiconductors Under Pressure |
| Тип | paper |
| DOI | 10.1088/0031-8949/1987/T19A/041 |
| Electronic ISSN | 1402-4896 |
| Print ISSN | 0031-8949 |
| Журнал | Physica Scripta |
| Том | 1987 |
| Первая страница | 298 |
| Последняя страница | 310 |
| Аффилиация | Niels Egede Christensen; Max-Planck-Institut für Festkörperforschung, Postfach 80 06 65, D-7000 Stuttgart 80, Fed. Rep. Germany |
| Выпуск | T19A |
