Understanding the role of Hubbard corrections in the rhombohedral phase of Ba...

We present a first-principles study of the low-temperature rhombohedral phase of BaTiO₃ using Hubbard-corrected density-functional theory. By employing density-functional...本研究采用Hubbard修正的密度泛函理论，针对钛酸钡（BaTiO₃）的低温菱方相开展第一性原理研究。本研究借助密度泛函……