Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os
Abstract
The vibrational behavior of heavy substitutional impurities (M=Ir,Os) in Fe1-xMxSi (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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1265677
- Alternate Identifier(s):
- OSTI ID: 1180388
- Grant/Contract Number:
- AC05-00OR22725; SC0001299; FG02-09ER46577; AC02-05CH11231
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 9; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Delaire, O., Al-Qasir, Iyad I., May, Andrew F., Sales, Brian C., Niedziela, Jennifer L., Ma, Jie, Matsuda, Masaaki, Abernathy, Douglas L., and Berlijn, Tom. Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.094307.
Delaire, O., Al-Qasir, Iyad I., May, Andrew F., Sales, Brian C., Niedziela, Jennifer L., Ma, Jie, Matsuda, Masaaki, Abernathy, Douglas L., & Berlijn, Tom. Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os. United States. https://doi.org/10.1103/PhysRevB.91.094307
Delaire, O., Al-Qasir, Iyad I., May, Andrew F., Sales, Brian C., Niedziela, Jennifer L., Ma, Jie, Matsuda, Masaaki, Abernathy, Douglas L., and Berlijn, Tom. 2015.
"Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os". United States. https://doi.org/10.1103/PhysRevB.91.094307. https://www.osti.gov/servlets/purl/1265677.
@article{osti_1265677,
title = {Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi, M=Ir,Os},
author = {Delaire, O. and Al-Qasir, Iyad I. and May, Andrew F. and Sales, Brian C. and Niedziela, Jennifer L. and Ma, Jie and Matsuda, Masaaki and Abernathy, Douglas L. and Berlijn, Tom},
abstractNote = {The vibrational behavior of heavy substitutional impurities (M=Ir,Os) in Fe1-xMxSi (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.},
doi = {10.1103/PhysRevB.91.094307},
url = {https://www.osti.gov/biblio/1265677},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 9,
volume = 91,
place = {United States},
year = {Tue Mar 31 00:00:00 EDT 2015},
month = {Tue Mar 31 00:00:00 EDT 2015}
}
Web of Science
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