Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2

doi:10.1088/1674-1056/20/10/106102

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 P_4-2/mnm (D_4h) space group, to a ferroelectric phase with P_m (C_s) 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 P_42nm (C_4v) space group, driven by the softening behaviour of the A_2u 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 P_nnm (D_2h) space group driven by the softening behaviour of the B_1g 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.

Keywords: TiO₂ epitaxial strain ferroelectric phase transition first-principles calculations

Received: 18 June 2010
Revised: 10 June 2011
Accepted manuscript online:

PACS:	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)
	63.20.dk	(First-principles theory)
	77.80.-e	(Ferroelectricity and antiferroelectricity)
	64.70.K-

Fund: Project supported by the Scientific Research Foundation of the Education Department of Zhejiang Province, China (Grant No. Y200805750).

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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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Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2

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Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO₂