Temperature dependence of phonons in FeGe2

Smith, Hillary L.; Shen, Yang; Kim, Dennis S.; Yang, Fred C.; Adams, C. P.; Li, Chen W.; Abernathy, D. L.; Stone, M. B.; Fultz, B.

doi:10.1103/PhysRevMaterials.2.103602

Temperature dependence of phonons in ${FeGe}_{2}$

Journal Article · Tue Oct 09 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.103602· OSTI ID:1528731

Smith, Hillary L. ^[1]; Shen, Yang ^[1]; Kim, Dennis S. ^[1]; Yang, Fred C. ^[1]; Adams, C. P. ^[2]; Li, Chen W. ^[3]; Abernathy, D. L. ^[4]; Stone, M. B. ^[4]; Fultz, B. ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)
St. Francis Xavier Univ., Antigonish, NS (Canada)
Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe₂ with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe₂ from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline ⁵⁷FeGe₂ at 300 K using nuclear resonant inelastic x-ray scattering. The dominant feature in the temperature dependence of the phonon spectrum is thermal broadening of high-energy modes. The energy shifts of the low- and high-energy parts of the spectrum were almost the same. DFT calculations performed with the quasiharmonic approximation gave results in moderate agreement with the experimental thermal energy shifts, although the isobaric Grüneisen parameter calculated from the quasiharmonic model was smaller than that from measurements. The thermal broadening of the phonon spectrum and dispersions, especially at high energies, indicates a cubic anharmonicity to second order that should also induce phonon shifts. Lastly, we show that different anharmonic contributions cancel out, giving average phonon shifts in moderate agreement to calculations with the quasiharmonic approximation. The different parts of the large phonon contribution to the entropy are separated for FeGe₂, showing modest but interpretable anharmonic contributions.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231; AC02-06CH11357; AC05-00OR22725; FG02-03ER46055; FG02-99ER45775; NA0001974

OSTI ID:: 1528731

Alternate ID(s):: OSTI ID: 1477531
OSTI ID: 1479025

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 10 Vol. 2; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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