SCHUTT, O and PAVONE, P and WINDL, W and KARCH, K and STAUCH, D (1994) AB-INITIO LATTICE-DYNAMICS AND CHARGE FLUCTUATIONS IN ALKALINE-EARTH OXIDES. PHYSICAL REVIEW B, 50 (6). pp. 3746-3753. ISSN 0163-1829,
Full text not available from this repository.Abstract
We present an ab initio calculation of lattice-dynamical properties of the alkaline-earth oxides MgO, CaO, and SrO in the rocksalt structure. We employ the density-functional perturbation theory within the local-density approximation. We show phonon dispersion curves along several symmetry directions in the Brillouin zone. The calculated frequencies agree well with the available experimental data. The investigation of the phonon-induced charge-density fluctuations of MgO and CaO at the L point of the Brillouin zone partially supports the breathing-shell model of lattice dynamics and rules out the charge-transfer model for this class of materials. Moreover, our calculations show that the breathinglike charge-density response is more pronounced for oxygen than for the cations in these compounds.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | STRUCTURAL-PROPERTIES; ELECTRONIC-PROPERTIES; PHONON DISPERSIONS; FORCE-CONSTANTS; HARTREE-FOCK; SEMICONDUCTORS; SOLIDS; MODEL; CAO; PSEUDOPOTENTIALS; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/53180 |
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