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Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2 |
Ni Li-Hong(倪利红)a), Liu Yong(刘涌) a)b)†, Ren Zhao-Hui(任召辉)a), Song Chen-Lu(宋晨路)a), and Han Gao-Rong(韩高荣) a) |
a Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China; b Angstrom Centre, Institute of Science and Technology, Zhejiang University, Hangzhou 310027, China |
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Abstract Uniaxial strain induced ferroelectric phase transitions in rutile TiO2 are investigated by first-principles calculations. The calculated results show that the in-plane tensile strain induces rutile TiO2, paraelectric phase with P4-2/mnm (D4h) space group, to a ferroelectric phase with Pm (Cs) space group,driven by the softening behaviour of the E_u1 mode. In addition, the out-of-plane tensile strain, vertical to the ab plane, leads to a ferroelectric phase with P42nm (C4v) space group, driven by the softening behaviour of the A2u mode. The critical tensile strains are 3.7% in-plane and 4.0% out-of-plane, respectively. In addition, the in-plane compression strain, which has the same structure variation as out-of-plane tensile strain due to Poisson effect, leads the paraelectric rutile TiO2 to a paraelectric phase with Pnnm (D2h) space group driven by the softening behaviour of the B1g mode. These results indicate that the sequence ferroelectric (or paraelectric) phase depends on the strain applied. The origin of ferroelectric stabilization in rutile TiO2 is also discussed briefly in terms of strain induced Born effective charge transfer.
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Received: 18 June 2010
Revised: 10 June 2011
Accepted manuscript online:
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PACS:
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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63.20.dk
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(First-principles theory)
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77.80.-e
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(Ferroelectricity and antiferroelectricity)
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64.70.K-
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Fund: Project supported by the Scientific Research Foundation of the Education Department of Zhejiang Province, China (Grant No. Y200805750). |
Cite this article:
Ni Li-Hong(倪利红), Liu Yong(刘涌), Ren Zhao-Hui(任召辉), Song Chen-Lu(宋晨路), and Han Gao-Rong(韩高荣) Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2 2011 Chin. Phys. B 20 106102
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