First principles calculations on structure, bonding, and vibrational frequencies of SiPsub 2

URN to cite this document:: urn:nbn:de:bvb:355-epub-229179
DOI to cite this document:: 10.5283/epub.22917

Bachhuber, Frederik ; Rothballer, J. ; Pielnhofer, F. ; Weihrich, Richard

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Date of publication of this fulltext: 12 Dec 2011 08:18

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Abstract

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 ...