Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations

Murai, Naoki; Fukuda, Tatsuo; Nakajima, M.; Kawamura, Masaya; Ishikawa, Daisuke; Tajima, S.; Baron, Alfred Q. R.

doi:10.1103/physrevb.101.035126

Cited by 9 publications

(20 citation statements)

References 45 publications

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“…A comparison with the neutron scattering data shows that the phonon dispersion of SnS is better reproduced when the experimental structure is used. We found the same trend in the phonon calculation of iron-based superconductors [36]. If not otherwise stated, we present the results of DFPT phonon calculations obtained using the experimental crystal structure.…”

Section: Dynamical Structure Factor Calculationssupporting

confidence: 73%

Experimental evidence for the significance of optical phonons in thermal transport of tin monosulfide

Murai

et al. 2023

New J. Phys.

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The understanding of the lattice dynamics is essential for engineering the thermal transport properties in quantum materials. Based on the canonical point of view, acoustic phonons are believed to be the principal thermal carriers in heat flow. Here, in this work, optical phonons are elucidated to play a pivotal role in determining the lattice thermal conductivity in thermoelectric material SnS by using the state-of-the-art inelastic neutron scattering technique combined with first-principles calculations. Additionally, in contrast to acoustic phonons, optical phonons are observed to exhibit pronounced softening and broadening with temperature. Our observations not only shed light on the significance of the optical phonons in thermal transport but also provide a vital clue to suppress the propagation of optical phonons to optimize the thermoelectric performance of SnS.

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Section: Dynamical Structure Factor Calculationssupporting

confidence: 73%

Experimental evidence for the significance of optical phonons in thermal transport of tin monosulfide

Murai

et al. 2023

New J. Phys.

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“…Several DFT-based works studied phonon spectra in the presence and absence of long range magnetism [32][33][34][35][36][37] , and tried to answer the question whether phonon spectra is better predicted in the magnetic or non-magnetic state. However, both results significantly deviate from measured phonon-spectra 38,39 . Here we want to answer more fundamental question, namely, can methods that rely on static magnetic moments mimic fluctuating moments for the purpose of predicting phonon spectra?…”

Section: Introductioncontrasting

confidence: 75%

“…This peak comes from Fe-optical mode, which has a saddle point in-between Γ − X point, and becomes B1g at Γ. Indeed the black dots corresponding to inelastic X-ray scattering 38 around that point also show similar 2 meV downshift compared to eDMFT theory, hence we can assign the 24 meV peak to this in-plane optical mode half-way between Γ − X of Fe-origin. Similar assignment was made in Ref.…”

Section: Introductionmentioning

confidence: 64%

Correlation Driven Phonon Anomalies in Bulk FeSe

Khanal,

Haule

2020

Preprint

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We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states. We show that Density Functional Theory (DFT)+ embedded Dynamical Mean-Field Theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very good agreement with available X-ray data and nuclear inelastic scattering. This benchmark between eDMFT and experiment will be important for data science driven material design, in which DFT is being replaced by beyond DFT methods.

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“…Single crystals of FeSe were grown by a chemical vapor transport method as described elsewhere [12,13]. To suppress dispersion of sample quality as much as possible, single crystals measured in this study were taken from the same batch.…”

Section: Methodsmentioning

confidence: 99%

Control of band structure of FeSe single crystals via biaxial strain

Nakajima,

Ohata,

Tajima

2021

Preprint

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We performed systematic transport measurements on FeSe single crystals with applying in-plane biaxial strain ε ranging from −0.96% to 0.23%. Biaxial strain was introduced by firmly gluing samples to various substrate materials with different thermal expansion. With increasing ε, structural and superconducting transition temperatures monotonically increased and decreased, respectively. We analyzed magneto-transport results using a compensated three-carrier model. The evaluated densities of hole and electron carriers systematically changed with strain. This indicates that we succeeded in controlling the band structure of single-crystalline FeSe.

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Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations

Cited by 9 publications

References 45 publications

Experimental evidence for the significance of optical phonons in thermal transport of tin monosulfide

Experimental evidence for the significance of optical phonons in thermal transport of tin monosulfide

Correlation Driven Phonon Anomalies in Bulk FeSe

Control of band structure of FeSe single crystals via biaxial strain

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