New class of planar ferroelectric Mott insulators via first-principles design

被引：4

作者：

Kim, Chanul ^{[1
]}

Park, Hyowon ^{[2
,3
]}

Marianetti, Chris A. ^{[1
]}

机构：

[1] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA

[2] Univ Illinois, Dept Phys, Chicago, IL 60607 USA

[3] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

来源：

PHYSICAL REVIEW B | 2015年 / 92卷 / 23期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; DOUBLE PEROVSKITES; ELECTRONIC-STRUCTURE; MAGNETIC-STRUCTURE; HIGH-PERFORMANCE; BAND-GAP; POLARIZATION; OXIDES; TRANSITION;

D O I：

10.1103/PhysRevB.92.235122

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页数：5

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