Journal
PHYSICAL REVIEW B
Volume 95, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.95.121108
Keywords
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) of the U.K [EP/J017639/1]
- Robinson College, Cambridge
- Cambridge Philosophical Society for a Henslow Research Fellowship
- MEXT-KAKENHI [26287063, 25600156, 22104011]
- Asahi Glass Foundation
- EPSRC [EP/K014560/1]
- Center for Information Science of the JAIST
- K-computer
- Computational Materials Science Initiative, CMSI/Japan [hp120086, hp140150, hp150014]
- Grants-in-Aid for Scientific Research [26287063, 17H05478] Funding Source: KAKEN
- Engineering and Physical Sciences Research Council [EP/F032773/1, EP/K014560/1, EP/J017639/1, EP/P022596/1] Funding Source: researchfish
- EPSRC [EP/J017639/1, EP/F032773/1, EP/K014560/1, EP/P022596/1] Funding Source: UKRI
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The relative energies of the low-pressure rutile, anatase, and brookite polymorphs and the high-pressure columbite polymorph of TiO2 have been calculated as a function of temperature using the diffusion quantum Monte Carlo (DMC) method and density functional theory (DFT). The vibrational energies are found to be important on the scale of interest and significant quartic anharmonicity is found in the rutile phase. Static-lattice DFT calculations predict that anatase is lower in energy than rutile, in disagreement with experiment. The accurate description of electronic correlations afforded by DMC calculations and the inclusion of anharmonic vibrational effects contribute to stabilizing rutile with respect to anatase. Our calculations predict a phase transition from anatase to rutile TiO2 at 630 +/- 210 K.
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