First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2
Citation:
Grunebohm, A, Ederer, C, Entel, P, First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2, PHYSICAL REVIEW B, 84, 13, 132105 , 2011Download Item:
Abstract:
We use first-principles density-functional theory to investigate the softening of polar phonon modes in rutile TiO(2) under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with polarization along (110) for experimentally accessible strain values. The resulting polarization, estimated from the Born effective charges, even exceeds the bulk polarization of BaTiO(3). Our calculations demonstrate the different strain dependence of polar modes polarized along (110) and (001) directions, and we discuss the possibility of strain engineering the polarization direction, and the resulting dielectric and piezoelectric response, in thin films of TiO(2) grown on suitable substrates.
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Grant Number
Science Foundation Ireland
07/YI2/I1051
Author's Homepage:
http://people.tcd.ie/ederercDescription:
PUBLISHED
Author: EDERER, CLAUDE
Publisher:
American Physical SocietyType of material:
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Series/Report no:
PHYSICAL REVIEW B;84;
13, 132105;
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Condensed matter physics, Thin filmsMetadata
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