Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles

摘要: Predicting the domain structures and properties in both bulk single crystal thin film ferroelectrics using phase-field approach requires knowledge of fundamental mechanical, electrical, electromechanical coupling a single-domain state. In this work, elastic structural parameters cubic crystals as well tetragonal, orthorhombic, rhombohedral BaTiO3 states are obtained first-principles calculations under local density approximation. The calculated lattice constants, modulus, constants good agreement with experiments for paraelectric phase low-temperature ferroelectric phases. Spontaneous polarizations all three phases electrostrictive coefficients also computed Berry’s approach, results agree existing experimentally measured values.