Journal
PHYSICAL REVIEW B
Volume 78, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.104116
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Funding
- Austrian Science Foundation (FWF) [W401-N13]
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The structural, electronic, and phonon properties of the cubic and tetragonal phase of SrTiO3 and BaTiO3 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 Gamma(15) (TO1) zone-center phonon mode (94i-64 cm(-1)) special attention is accorded to this particular mode and its volume dependence.
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