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

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

2005-01-06

arxiv.org/abs/cond-mat/0501121v1

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.71.100102

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 $I4/mmm$, were calculated. At the theoretical ground-state lattice constants, there is one unstable infrared-active phonon. This phonon freezes in to give the $I2mm$ ferroelectric state. As a function of epitaxial strain, two additional ferroelectric phases are found, with space groups $I4mm$ and $F2mm$ at compressive and tensile strains, respectively.

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