Go to content
UR Home

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

URN to cite this document:
DOI to cite this document:
Bachhuber, Frederik ; Rothballer, J. ; Pielnhofer, F. ; Weihrich, Richard
License: Allianz- bzw. Nationallizenz
PDF - Published Version
Date of publication of this fulltext: 12 Dec 2011 08:18


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 ...


Owner only: item control page
  1. Homepage UR

University Library

Publication Server


Publishing: oa@ur.de
0941 943 -4239 or -69394

Dissertations: dissertationen@ur.de
0941 943 -3904

Research data: datahub@ur.de
0941 943 -5707

Contact persons