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The ferroelectricity in layered perovskite LaTaO4 is investigated by first-principles calculations. The rather large polarization (about 36μC/cm2) along -c direction is obtained by the Berry phase approach. Ferroelectric phase can be induced by freezing a soft B1u mode from the prototype phase, and this mode involves the rotations of oxygen octahedron and the displacement of La3+ cations. The topological...
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