New class of planar ferroelectric Mott insulators via first-principles design | |
Article | |
关键词: INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; DOUBLE PEROVSKITES; ELECTRONIC-STRUCTURE; MAGNETIC-STRUCTURE; HIGH-PERFORMANCE; BAND-GAP; POLARIZATION; OXIDES; TRANSITION; | |
DOI : 10.1103/PhysRevB.92.235122 | |
来源: SCIE |
【 摘 要 】
The bulk photovoltaic effect requires a lowelectronic band gap (i.e., approximate to 1-2 eV) and large electronic polarization, which is not common in known materials. Here we use first-principles calculations to design layered double perovskite oxides AA'BB'O-6 which achieve the aforementioned properties in the context of Mott insulators. In our design rules, the gap is dictated by B/B' electronegativity difference in a Mott state, while the polarization is obtained via nominal d(0) filling on the B-site, A-type cations bearing lone-pair electrons, and A = A' size mismatch. Successful execution is demonstrated in BaBiCuVO6, BaBiNiVO6, BaLaCuVO6, and PbLaCuVO6.
【 授权许可】
Free