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Understanding the appearance of commensurate and incommensurate modulations in perovskite antiferroelectrics (AFEs) is of great importance for material design and engineering. The dielectric and elastic properties of the AFE domain boundaries are lack of investigation. In this work, a novel Landau theory is proposed to understand the transformation of AFE commensurate and incommensurate phases, by considering the coupling between the oxygen octahedral tilt mode and the polar mode. The derived relationship between the modulation periodicity and temperature is in good agreement with the experimental results. Using the phase field study, we show that the polarization is suppressed at the AFE domain boundaries, contributing to a remnant polarization and local elastic stress field in AFE incommensurate phases.
Oxygen is widely used to tune the performance of chalcogenide phase-change materials in the usage of phase-Change random access memory (PCRAM) which is considered as the most promising next-generation non-volatile memory. However, the microscopic rol
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the polarizable continu
We provide a combined theoretical and experimental study of the electronic structure and the optical absorption edge of the orthorhombic perovskite LaInO$_{3}$. Employing density-functional theory and many-body perturbation theory, we predict a direc
Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have come under scrutiny as a means of obtaining novel 2D trans
Crystalline materials with broken inversion symmetry can exhibit a spontaneous electric polarization, which originates from a microscopic electric dipole moment. Long-range polar or anti-polar order of such permanent dipoles gives rise to ferroelectr