Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U

Sterling, Tyler C.; Reznik, Dmitry

doi:10.1103/physrevb.104.134311

Title: Effect of the electronic charge gap on LO bond-stretching phonons in undoped La₂CuO₄ calculated using LDA + U

Journal Article · Mon Oct 25 00:00:00 EDT 2021 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.104.134311· OSTI ID:1834320

^[1]; Reznik, Dmitry ^[1]

Univ. of Colorado, Boulder, CO (United States)

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.

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Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0006939

OSTI ID:: 1834320

Alternate ID(s):: OSTI ID: 1829750; OSTI ID: 1842470

Journal Information:: Physical Review B, Vol. 104, Issue 13; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Effect of the electronic charge gap on LO bond-stretching phonons in undoped La2CuO4 calculated using LDA + U

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Title: Effect of the electronic charge gap on LO bond-stretching phonons in undoped La₂CuO₄ calculated using LDA + U