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- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-229179
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.22917
Zusammenfassung
Pyrite type SiP2 is reinvestigated by first principles calculations on various levels of functionals including local density approximation, generalized gradient approximation, Becke-Lee-Yang-Parr hybrid functional, and the Hartree-Fock method. SiP2 is seen as a model compound with molecular [P–P] entities and [SiP6] octahedra. Structure and bonding are addressed by electronic structure ...
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