Prediction of electronic, structural and elastic properties of the hardest oxide: TiO2

This work combines the theory of elasticity with first principles quantum mechanic calculations to predict the electronic, structural and elastic properties: elastic constants, bulk moduli of the TiO2 (Titania) in the Pnma phase. Band‐structure shows a direct gap in Γ which increases its value under...

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Published in:Physica Status Solidi (b) 2009-03, Vol.246 (3), p.599-603
Main Authors: Caravaca, M. A., Casali, R. A., Miño, J. C.
Format: Article
Language:English
Subjects:
61.50.Ks
62.20.D
62.50.−p
71.20.Nr
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Other inorganic compounds
Physics
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container_title Physica Status Solidi (b)
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creator Caravaca, M. A.
Casali, R. A.
Miño, J. C.
description This work combines the theory of elasticity with first principles quantum mechanic calculations to predict the electronic, structural and elastic properties: elastic constants, bulk moduli of the TiO2 (Titania) in the Pnma phase. Band‐structure shows a direct gap in Γ which increases its value under hydrostatic pressure. It has two regimes: in the range 0–50 GPa the band‐gap has a negative second pressure derivative and changes its sign in the range 50–100 GPa. The band gap becomes indirect at pressures above 150 GPa. This phase improves its mechanical stability and insulator properties under extreme conditions of hydrostatic pressures. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
doi_str_mv 10.1002/pssb.200880540
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source Wiley-Blackwell Read & Publish Collection
subjects 61.50.Ks
62.20.D
62.50.−p
71.20.Nr
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Elasticity, elastic constants
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Mechanical and acoustical properties of condensed matter
Mechanical properties of solids
Other inorganic compounds
Physics
title Prediction of electronic, structural and elastic properties of the hardest oxide: TiO2
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