Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory

TL;DR

This paper evaluates the accuracy of modern density functionals, HSE06 and TB-mBJ, in predicting electronic band gaps of transition-metal oxides, chalcogenides, and nitrides, demonstrating their efficiency and reliability for materials screening.

Contribution

It introduces the effective use of HSE06 and TB-mBJ functionals for accurate band gap prediction with lower computational cost compared to traditional methods.

Findings

HSE06 and TB-mBJ predict band gaps with about 25% accuracy.

Electronic structures are consistent across different basis sets and software.

These functionals enable efficient screening of metal oxides.

Abstract

The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary to GGA, hybrid functionals and GGA+U, both new functionals are able to predict band gaps with an appreciable accuracy of 25% and thus allow the screening of various classes of (mixed) metal oxides at modest computational cost. The calculated electronic structures are largely unaffected by the choice of basis functions and software implementation.