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Persistent URL http://purl.org/net/epubs/work/52854
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Record Id 52854
Title Lattice dynamics of TiO2 rutile : influence of gradient corrections in density functional calculations
Abstract Density functional calculations are performed for bulk TiO2 rutile. The equilibrium geometry, bulk modulus and the Γ-point phonons are calculated. The local density approximation (LDA) and two generalized-gradient approximations (PBE and PW91) are used to describe the exchange?correlation energy. The LDA vibrational frequencies are in excellent agreement with experiment. PBE predicts the frequency of the transverse optic (TO) A2u mode to be imaginary, leading to instability and to a ferroelectric phase transition. This result disagrees with all previous findings. The discrepancy between the PBE and LDA result is due to the larger equilibrium volume predicted by the PBE functional.
Organisation CCLRC , CSE , CSE-CMSG
Keywords Materials , phase transition , phonons , TiO2 , density functional theory , titania , rutile , vibrations , ferroelectric
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Language English (EN)
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Journal Article Chem Phys Lett 364, no. 5-6 (2002): 528-534. doi:10.1016/S0009-2614(02)01401-X 2002