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• W2130129118 endingPage "295501" @default.
• W2130129118 startingPage "295501" @default.
• W2130129118 abstract "A new study on the pressure-induced phase transitions of TiO(2) has been performed using all-electron density-functional theory based computations with the projector augmented wave and the linearized augmented plane wave methods considering five experimentally observed structures. The static results yield a picture that is consistent with experiments, i.e., phase transitions with pressure are predicted as rutile --> monoclinic baddeleyite (MI) --> orthorhombic I (OI) --> cotunnite (OII) on compression, and OII --> OI --> MI --> columbite (TiO(2)II) on decompression. The elasticities of these five polymorphs are compared. Except for the baddeleyite structure, which is considerably softer than the other polymorphs, all phases show a zero pressure bulk modulus in the range of 200-240 GPa, consistent with compression results and the single crystal elastic constant; on the basis of these results we can say that the cotunnite phase is not a superhard TiO(2) polymorph as has been suggested previously. We further find that the rutile and columbite structures are energetically very similar, with the columbite structure favored slightly. All polymorphs are predicted as insulating with comparable band gaps (∼1.7-2.3 eV). Crystal field splitting for the Ti 3d electronic states leads to two distinct conduction bands in rutile and TiO(2)II for energies smaller than 8 eV, while there is a single conduction band for the other high pressure structures." @default.
• W2130129118 created "2016-06-24" @default.
• W2130129118 creator A5013802698 @default.
• W2130129118 creator A5034267668 @default.
• W2130129118 creator A5053209601 @default.
• W2130129118 date "2010-06-28" @default.
• W2130129118 modified "2023-10-14" @default.
• W2130129118 title "Structural stability of TiO₂at high pressure in density-functional theory based calculations" @default.
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• W2130129118 doi "https://doi.org/10.1088/0953-8984/22/29/295501" @default.
• W2130129118 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21399308" @default.
• W2130129118 hasPublicationYear "2010" @default.
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