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Dynamical stability of the hardest known oxide and the cubic solar material:
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10.1063/1.2731522
/content/aip/journal/apl/90/17/10.1063/1.2731522
http://aip.metastore.ingenta.com/content/aip/journal/apl/90/17/10.1063/1.2731522

Figures

Image of FIG. 1.
FIG. 1.

(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.

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

(Color online) PDOS of the cotunnite phase for several pressures. The dashed line represents the boundary between positive and negative frequency regions.

Tables

Generic image for table
Table I.

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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/content/aip/journal/apl/90/17/10.1063/1.2731522
2007-04-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamical stability of the hardest known oxide and the cubic solar material: TiO2
http://aip.metastore.ingenta.com/content/aip/journal/apl/90/17/10.1063/1.2731522
10.1063/1.2731522
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