First principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO${}_2$

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.

5 pages, 3 figures, 1 table

References in corpus (2)

• First-principles study of epitaxial strain in perovskites
• Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles

Cited by in corpus (4)

• Lattice dielectric properties of rutile ${\mathrm{TiO}}_2$: First-principles anharmonic self-consistent phonon study
• First-principles investigation of incipient ferroelectric trends of rutile TiO${}_2$ in bulk and at the (110) surface
• Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2" [arXiv:1106.2820]
• No clear evidence of ferroelectric order in tensile-strained anatase-TiO2 thin films grown on (110) NdGaO3 substrates