Abstract
The structural, electronic, and phonon properties of the cubic and tetragonal phase of and are studied from ab initio. The calculations are performed in the projector augmented wave density-functional theory framework using the local density approximation, gradient corrected functionals, and hybrid functional as implemented in the Vienna ab initio simulation package. Due to the large variation of theoretical predictions for the frequency of the (TO1) zone-center phonon mode special attention is accorded to this particular mode and its volume dependence.
- Received 30 April 2008
DOI:https://doi.org/10.1103/PhysRevB.78.104116
©2008 American Physical Society