Understanding the origin of bandgap problem in transition and post-transition metal oxides

Tan, Hengxin; Liu, Haitao; Li, Yuanchang; Duan, Wenhui; Zhang, Shengbai

doi:10.1063/1.5111188

Title: Understanding the origin of bandgap problem in transition and post-transition metal oxides

Journal Article · 25 September 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5111188 · OSTI ID:1594893

Tan, Hengxin ^[1]; Liu, Haitao ^[2];

^[3];

^[4]; Zhang, Shengbai ^[5]

Tsinghua Univ., Beijing (China); Rensselaer Polytechnic Institute, NY, US
Inst. of Applied Physics and Computational Mathematics, Beijing (China)
Beijing Inst. of Technology (China)
Tsinghua Univ., Beijing (China); Tsinghua Univ., Beijing (China)
Rensselaer Polytechnic Inst., Troy, NY (United States)

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles approaches still suffer various drawbacks. Here we present a hierarchical-hybrid functional approach built on the use of pseudopotentials. The key is to introduce a discontinuity in the exchange functional between core and valence electrons. It allows for treating the localization errors of sp and d electrons differently, which have been known to be an important source of error for the band structure. Using ZnO as a prototype, we show the approach is successful in simultaneously reproducing the band gap and d-band position. Remarkably, the same approach, without having to change the hybrid mixing parameters from those of Zn, works reasonably well for other binary 3d transition and post-transition metal oxides across board. Finally, our findings point to a new direction of systematically improving the exchange functional in first-principles calculations.

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Research Organization:: Rensselaer Polytechnic Inst., Troy, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC)

Grant/Contract Number:: SC0002623

OSTI ID:: 1594893

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 151; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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