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https://hdl.handle.net/10119/12141
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| Title: | Quantum Monte Carlo study of high-pressure cubic TiO_2 |
| Authors: | Abbasnejad, M.
Shojaee, E.
Mohammadizadeh, M. R.
Alaei, M.
Maezono, Ryo |
| Keywords: | Quantum Monte Carlo
Diffusion Monte Carlo
GW approximation
Phonon
Anharmonicity |
| Issue Date: | 2012-06-25 |
| Publisher: | American Institute of Physics |
| Magazine name: | Applied Physics Letters |
| Volume: | 100 |
| Number: | 26 |
| Start page: | 261902-1 |
| End page: | 261902-4 |
| DOI: | 10.1063/1.4730608 |
| Abstract: | We have studied the high-pressure cubic fluorite polymorph of TiO_2 (c-TiO_2) using the diffusion Monte Carlo (DMC) method. The estimated bulk modulus is within the range reported previously in density functional studies, high, but does not rival that of diamond. The calculated excitation energies within DMC are consistent with the results of GW approximation. The infrared frequency of c-TiO_2, obtained via the frozen phonon method within DMC, shows non-negligible anharmonicity. This suggests that c-TiO_2 might be stabilized if this anharmonicity is considered. Our DMC results could help to establish more accurate results for c-TiO_2 compared with the widely-scattered mean-field results. |
| Rights: | Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in M. Abbasnejad, E. Shojaee, M. R. Mohammadizadeh, M. Alaei, and Ryo Maezono, Applied Physics Letters, 100(26), 261902 (2012) and may be found at http://dx.doi.org/10.1063/1.4730608 |
| URI: | https://hdl.handle.net/10119/12141 |
| Material Type: | publisher |
| Appears in Collections: | b10-1. 雑誌掲載論文 (Journal Articles)
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