Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os

Delaire, O.; Al-Qasir, Iyad I.; May, Andrew F.; Sales, Brian C.; Niedziela, Jennifer L.; Ma, Jie; Matsuda, Masaaki; Abernathy, Douglas L.; Berlijn, Tom

doi:10.1103/PhysRevB.91.094307

Title: Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe_1-xM_xSi, M=Ir,Os

Journal Article · Tue Mar 31 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.094307· OSTI ID:1265677

Delaire, O. ^[1]; Al-Qasir, Iyad I. ^[1]; May, Andrew F. ^[1]; Sales, Brian C. ^[1]; Niedziela, Jennifer L. ^[1]; Ma, Jie ^[1]; Matsuda, Masaaki ^[1]; Abernathy, Douglas L. ^[1]; Berlijn, Tom ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The vibrational behavior of heavy substitutional impurities (M=Ir,Os) in Fe_1-xM_xSi (x = 0, 0.02, 0.04, 0.1) was investigated with a combination of inelastic neutron scattering (INS), transport measurements, and first-principles simulations. In this paper, our INS measurements on single-crystals mapped the four-dimensional dynamical structure factor, S(Q;E), for several compositions and temperatures. Our results show that both Ir and Os impurities lead to the formation of a weakly dispersive resonance vibrational mode, in the energy range of the acoustic phonon dispersions of the FeSi host. We also show that Ir doping, which introduces free carriers and increases electron-phonon coupling, leads to softened interatomic force-constants compared to doping with Os, which is isoelectronic to Fe. We analyze the phonon S(Q,E) from INS through a Green's function model incorporating the phonon self-energy based on first-principles density functional theory (DFT) simulations. Calculations of the quasiparticle spectral functions in the doped system reveal the hybridization between the resonance and the acoustic phonon modes. Finally, our results demonstrate a strong interaction of the host acoustic dispersions with the resonance mode, likely leading to the large observed suppression in lattice thermal conductivity.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

Grant/Contract Number:: AC05-00OR22725; SC0001299; FG02-09ER46577; AC02-05CH11231

OSTI ID:: 1265677

Alternate ID(s):: OSTI ID: 1180388

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 9; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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