Phonon dispersion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Sr</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>RuO</mml:mtext></mml:mrow><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>studied by a first-principles cumulative force-constant approach

Wang, Y.; Wang, J. J.; Saal, James E.; Shang, Shun Li; Chen, Lei; Liu, Zhe

doi:10.1103/physrevb.82.172503

Cited by 15 publications

(7 citation statements)

References 26 publications

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“…The strong dispersion of this excitation near the zone center is, however, atypical for optical phonons. In Sr 2 RuO 4 , where complete phonon dispersions have been calculated and probed by neutron scattering [39,46], optical phonons are in fact found at ∼70 and ∼90 meV. None of them has a dispersion around the zone center compatible with what we observe in Ca 3 Ru 2 O 7 .…”

Section: Ca 2 Ruo 4 No Dispersion Was Resolved For the Corresponding supporting

confidence: 73%

Resonant inelastic x-ray scattering study of Ca3Ru2O7

et al. 2020

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We present a combined oxygen K-edge x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) study of the bilayer ruthenate Ca 3 Ru 2 O 7. Our RIXS experiments on Ca 3 Ru 2 O 7 were carried out on the overlapping planar and interplanar oxygen resonances, which are distinguishable from the apical one. Comparison to equivalent oxygen K-edge spectra recorded on band-Mott insulating Ca 2 RuO 4 is made. In contrast to Ca 2 RuO 4 spectra, which contain excitations linked to Mott physics, Ca 3 Ru 2 O 7 spectra feature only intra-t 2g ones that do not directly involve the Coulomb energy scale. As found in Ca 2 RuO 4 , we resolve two intra-t 2g excitations in Ca 3 Ru 2 O 7. Moreover, the lowest lying excitation in Ca 3 Ru 2 O 7 shows a significant dispersion, revealing a collective character different from what is observed in Ca 2 RuO 4. Theoretical modeling supports the interpretation of this lowest energy excitation in Ca 3 Ru 2 O 7 as a magnetic transverse mode with multiparticle character, whereas the corresponding excitation in Ca 2 RuO 4 is assigned to combined longitudinal and transverse spin modes. These fundamental differences are discussed in terms of the inequivalent magnetic ground-state manifestations in Ca 2 RuO 4 and Ca 3 Ru 2 O 7 .

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Section: Ca 2 Ruo 4 No Dispersion Was Resolved For the Corresponding supporting

confidence: 73%

Resonant inelastic x-ray scattering study of Ca3Ru2O7

et al. 2020

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“…For the Γ point, the Fourier transform is a plain sum over all repetitions of the primitive cell, both the ones contained in the Wigner-Seitz cell of the simulation supercell and, due to the periodic boundary conditions, the ones outside it. 78 Note that in linear response density functional perturbation theory computation of phonons, it is actually the elements of the dynamical matrix that are calculated from which the interatomic force constants can be calculated by the inverse Fourier transform. 79 Solving the eigenvalue problem…”

Section: Observablesmentioning

confidence: 99%

General method for atomistic spin-lattice dynamics with first-principles accuracy

et al. 2019

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We present a computationally efficient general first-principles based method for spin-lattice simulations for solids and clusters. The method is based on a coupling of atomistic spin dynamics and molecular dynamics simulations, expressed through a spin-lattice Hamiltonian, where the bilinear magnetic term is expanded up to second order in displacement. The effect of first order spin-lattice coupling on the magnon and phonon dispersion in bcc Fe is reported as an example, and we observe good agreement with previous simulations. In addition, we also illustrate the coupled spin-lattice dynamics method on a more conceptual level, by exploring dissipation-free spin and lattice motion of small magnetic clusters (a dimer, trimer and quadmer). The here discussed method opens the door for a quantitative description and understanding of the microscopic origin of many fundamental phenomena of contemporary interest, such as ultrafast demagnetization, magnetocalorics, and spincaloritronics. arXiv:1804.03119v2 [cond-mat.mtrl-sci] 9 Jul 2018

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“…In addition, the Ru-O bond-stretching modes that exhibit an anomalous downward dispersion in many oxides with perovskite-related structure [35] exhibit an anomalous dispersion in Sr 2 RuO 4 as well [32]. Comparing the first-principles calculated [36] and measured [32] phonon dispersion in Sr 2 RuO 4 , the agreement is worst for these longitudinal bond-stretching modes, which exhibit a flatter dispersion indicating better screening compared to the density functional theory (DFT) calculations. Note, however, that perovskite oxides close to charge ordering exhibit a much stronger renormalization of the zone-boundary modes with breathing character that is frequently labeled overscreening [35,37].…”

Section: Introductionmentioning

confidence: 96%