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Quantum Monte Carlo study of high-pressure cubic TiO2
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10.1063/1.4730608
/content/aip/journal/apl/100/26/10.1063/1.4730608
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/26/10.1063/1.4730608

Figures

Image of FIG. 1.
FIG. 1.

MPC and Ewald DMC energies per atom in the CCMH and KZK schemes. The lines are 3rd order Birch-Murnaghan fits to the data points.

Image of FIG. 2.
FIG. 2.

The variation of E(u) with the O displacement for the IR (TO) mode of c-TiO2, calculated within DMC. The calculations were performed at the zero-pressure volume obtained from the DMC equation of state.

Tables

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Table I.

The structural properties of rutile TiO2 at zero pressure. a and c are the lattice parameters of the crystal, u is the internal parameter, and V is the volume per cell.

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Table II.

The Raman modes of rutile TiO2 at zero pressure.

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Table III.

The calculated lattice parameter (a), bulk modulus (B0), the first pressure derivative of bulk modulus (), and the equilibrium volume (V0) of c-TiO2 at zero pressure.

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Table IV.

The Excitation energies at the Γ and X wave vectors of c-TiO2. The statistical error bars on the DMC energies are ±0.07 eV. is the width of the valance band at the Γ point calculated via indirect excitations to , and is the width of the two highest valance bands at the X-point calculated via indirect excitations to .

Generic image for table
Table V.

The frequency of the IR mode of c-TiO2 at zero pressure calculated using the frozen phonon method and the Demo-Phonon (Ref. 45) and WIEN2k codes.

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/content/aip/journal/apl/100/26/10.1063/1.4730608
2012-06-25
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum Monte Carlo study of high-pressure cubic TiO2
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/26/10.1063/1.4730608
10.1063/1.4730608
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