Wellenhofer, G. and Karch, K. and Pavone, P. and Rössler, Ulrich and Strauch, Dieter (1996) Pressure dependence of static and dynamic ionicity of SiC polytypes. PHYSICAL REVIEW B, 53 (10). pp. 6071-6075. ISSN 1098-0121, 1550-235X
Full text not available from this repository.Abstract
The ionicity of SiC polytypes and its pressure dependence is investigated by employing ab initio calculations using density-functional theory within the local-density approximation. Two approaches are used to quantify ionicity: a static one introduced by Garcia and Cohen involving a decomposition of the valence-charge density into symmetric and antisymmetric contributions with respect to the bond center and a dynamic one connected with Born effective charges. Both approaches yield increasing values of the ionicity which is in accordance with existing experimental data for 3C and 6H SiC for low hydrostatic pressure (less than or equal to 0.2 Mbar). A decrease of ionicity at ultrahigh pressures (up to 1.2 Mbar) as quoted for 6H SiC cannot be confirmed by our calculations. We discuss possible explanations of such a discrepancy.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SEMICONDUCTORS; SOLIDS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Ulrich Rössler Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 Nov 2023 10:24 |
| Last Modified: | 07 Nov 2023 10:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51903 |
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