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】

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