Effect of the electronic charge gap on LO bond-stretching phonons in undoped La${}_2$CuO${}_4$ 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 La${}_2$CuO${}_4$ 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.

8 pages, 6 figures

References in corpus (20)

• Unfolding first-principles band structures
• Origin of band gaps in 3d perovskite oxides
• Giant thermal Hall conductivity from neutral excitations in the pseudogap phase of cuprates
• Phonons become chiral in the pseudogap phase of cuprates
• A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
• Strong charge fluctuations manifested in the high-temperature Hall coefficient of high-T_c cuprates
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Mode-decomposition based on crystallographic symmetry in the band-unfolding method
• Photoemission kinks and phonons in cuprates
• Fermi pockets and correlation effects in underdoped YBa2Cu3O6.5
• First principle computation of stripes in cuprates
• Incommensurate phonon anomaly and the nature of charge density waves in cuprates
• Oxygen phonon branches in overdoped La${}_{1.7}$Sr${}_{0.3}$CuO${}_4$
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• The impact of dynamical screening on the phonon dynamics of LaCuO
• Reconciliation of local and long range tilt correlations in underdoped La2-xBaxCuO4
• Phonon spectrum of underdoped ${\text{HgBa}}_2{\text{CuO}}_{4+\delta }$ investigated by neutron scattering
• Reinvestigation of crystal symmetry and fluctuations in La${}_2$CuO${}_4$
• Fermi-surface pockets in $YB{a}_{2}C{u}_3{O}_{6.5}$ : A comparison of ab initio techniques
• The hidden competing phase revealed by first-principles calculations of phonon instability in the nearly optimally doped cuprate La${}_{1.875}$Sr${}_{0.125}$CuO${}_4$

Cited by in corpus (9)

• Critical role of magnetic moments on lattice dynamics in YBa${}_2$Cu${}_3$O${}_6$
• Exploring d-Wave Magnetism in Cuprates from Oxygen Moments
• Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
• Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa${}_2$Cu${}_3$O${}_6$
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO${}_2$ from a phonon perspective
• Lattice dynamics of the infinite-layer nickelate LaNiO${}_2$
• The influence of phonon symmetry and electronic structure on the electron-phonon coupling momentum dependence in cuprates
• Quasi-Two-Dimensional Quantum Antiferromagnetism in the Distorted Honeycomb Compound KCuIn(PO4)2