Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?
Author:
Affiliation:
1. Dipartimento di Scienza dei Materiali, Università di Milano—Bicocca, via R. Cozzi 55, 20125 Milano, Italy
Funder
Ministero dell?Istruzione, dell?Universit? e della Ricerca
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00545
Reference180 articles.
1. On choosing the best density functional approximation
2. Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
3. Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-bodyGWand experiments
4. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
5. Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
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