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- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-294005
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.29400
Zusammenfassung
We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic ...
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