Correct Structural Phase Stability of FeS2, TiO2, and MnO2 from a Semilocal Density Functional
Author:
Affiliation:
1. School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India
2. Consiglio Nazionale delle Ricerche CNR-NANO, Istituto di Nanoscienze, Modena 41125, Italy
Funder
Department of Atomic Energy, Government of India
National Institute of Science Education and Research
Publisher
American Chemical Society (ACS)
Subject
Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.0c11380
Reference76 articles.
1. Inhomogeneous Electron Gas
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3. Jacob’s ladder of density functional approximations for the exchange-correlation energy
4. Strongly Constrained and Appropriately Normed Semilocal Density Functional
5. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
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