First principles investigation of ferroelectricity in epitaxially strained Pb$_2$TiO$_4$

Craig J. Fennie; Karin M. Rabe

doi:10.1103/PhysRevB.71.100102

paper

First principles investigation of ferroelectricity in epitaxially strained Pb $_{2}$ TiO $_{4}$

arXiv:cond-mat/0501121 · doi:10.1103/PhysRevB.71.100102

Abstract

The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb $_{2}$ TiO $_{4}$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K $_{2}$ NiF $_{4}$ -type reference structure, space group $I 4/ mmm$ , were calculated. At the theoretical ground-state lattice constants, there is one unstable infrared-active phonon. This phonon freezes in to give the $I 2 mm$ ferroelectric state. As a function of epitaxial strain, two additional ferroelectric phases are found, with space groups $I 4 mm$ and $F 2 mm$ at compressive and tensile strains, respectively.

4 pages, 4 figures

References in corpus (1)

Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study

First principles investigation of ferroelectricity in epitaxially strained Pb2​TiO4​

Abstract

References in corpus (1)

Cited by in corpus (3)

First principles investigation of ferroelectricity in epitaxially strained Pb $_{2}$ TiO $_{4}$