Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations-Reference-Cited by-同舟云学术

Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations

Published:2022-08-19 Issue:34 Volume:126 Page:14650-14660
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Ghosh Arghya¹,Jana Subrata²^ORCID,Niranjan Manish K.¹^ORCID,Tran Fabien³^ORCID,Wimberger David³,Blaha Peter³,Constantin Lucian A.⁴,Samal Prasanjit⁵^ORCID

Affiliation:

1. Department of Physics, Indian Institute of Technology, Hyderabad, 502285, India

2. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States

3. Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna Austria

4. Istituto di Nanoscienze, Consiglio Nazionale delle Ricerche CNR-NANO, 41125 Modena, Italy

5. School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar, 752050, India

Funder

Department of Science and Technology, Ministry of Science and Technology, India

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.2c03517

Reference108 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Perspective on density functional theory

4. Density functional theory: Its origins, rise to prominence, and future

5. Perspective: Fifty years of density-functional theory in chemical physics

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