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(Color online) Comparison of experimental PDOS (Ref. 21) (upper) and our theoretical calculation (lower) for rutile phase. Experimental data are from neutron scattering and calculated with ab initio force-constant method.
(Color online) PDOS of the pyrite (a) and fluorite (b) phases for several applied pressures. The dashed line represents the boundary between positive and negative frequency regions.
(Color online) PDOS of the cotunnite phase for several pressures. The dashed line represents the boundary between positive and negative frequency regions.
Active Raman frequencies of rutile at the point in terahertz from several references including this work. Each column corresponds to this work, two experimental data, and three theoretical calculations. For two higher modes and local density approximation calculation gave overestimated values, 20.11 and 26.81, respectively, after full relaxation.
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