Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U
Abstract
Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site Coulomb repulsion on the Cu 3d orbitals. We used DFT+U calculations with antiferromagnetic supercells of La2CuO4 to establish correlation between the on-site repulsion strength, tuned via adjusting the value of U, and phonon dispersions. We find that breathing and half-breathing phonons reach experimental values when U is tuned to obtain the correct optical gap and magnetic moments. We demonstrate that using distorted supercells within DFT+U is a promising framework to model phonons in undoped cuprates and other perovskite oxides with complex, interrelated structural and electronic degrees of freedom.
- Authors:
-
- Univ. of Colorado, Boulder, CO (United States)
- Publication Date:
- Research Org.:
- Univ. of Colorado, Boulder, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1834320
- Alternate Identifier(s):
- OSTI ID: 1829750; OSTI ID: 1842470
- Grant/Contract Number:
- SC0006939
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 104; Journal Issue: 13; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; phonons; correlated electrons; density functional theory; antiferromagnetism; cuprates; band gap; electron-phonon coupling; first-principles calculations; optical phonons; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Sterling, Tyler C., and Reznik, Dmitry. Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U. United States: N. p., 2021.
Web. doi:10.1103/physrevb.104.134311.
Sterling, Tyler C., & Reznik, Dmitry. Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U. United States. https://doi.org/10.1103/physrevb.104.134311
Sterling, Tyler C., and Reznik, Dmitry. Mon .
"Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U". United States. https://doi.org/10.1103/physrevb.104.134311. https://www.osti.gov/servlets/purl/1834320.
@article{osti_1834320,
title = {Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U},
author = {Sterling, Tyler C. and Reznik, Dmitry},
abstractNote = {Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site Coulomb repulsion on the Cu 3d orbitals. We used DFT+U calculations with antiferromagnetic supercells of La2CuO4 to establish correlation between the on-site repulsion strength, tuned via adjusting the value of U, and phonon dispersions. We find that breathing and half-breathing phonons reach experimental values when U is tuned to obtain the correct optical gap and magnetic moments. We demonstrate that using distorted supercells within DFT+U is a promising framework to model phonons in undoped cuprates and other perovskite oxides with complex, interrelated structural and electronic degrees of freedom.},
doi = {10.1103/physrevb.104.134311},
journal = {Physical Review B},
number = 13,
volume = 104,
place = {United States},
year = {Mon Oct 25 00:00:00 EDT 2021},
month = {Mon Oct 25 00:00:00 EDT 2021}
}
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