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Title: Temperature dependence of phonons in FeGe 2

Abstract

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.

Authors:
 [1];  [1];  [1];  [1];  [2];  [3];  [4];  [4];  [1]
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  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. St. Francis Xavier Univ., Antigonish, NS (Canada)
  3. Univ. of California, Riverside, CA (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1528731
Alternate Identifier(s):
OSTI ID: 1477531
Grant/Contract Number:  
AC05-00OR22725; FG02-99ER45775; AC02-06CH11357; AC02-05CH11231; FG02-03ER46055; NA0001974
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 10; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Smith, Hillary L., Shen, Yang, Kim, Dennis S., Yang, Fred C., Adams, C. P., Li, Chen W., Abernathy, D. L., Stone, M. B., and Fultz, B. Temperature dependence of phonons in FeGe2. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.103602.
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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. Temperature dependence of phonons in FeGe2. United States. https://doi.org/10.1103/PhysRevMaterials.2.103602
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Smith, Hillary L., Shen, Yang, Kim, Dennis S., Yang, Fred C., Adams, C. P., Li, Chen W., Abernathy, D. L., Stone, M. B., and Fultz, B. Tue . "Temperature dependence of phonons in FeGe2". United States. https://doi.org/10.1103/PhysRevMaterials.2.103602. https://www.osti.gov/servlets/purl/1528731.
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@article{osti_1528731,
title = {Temperature dependence of phonons in FeGe2},
author = {Smith, Hillary L. and Shen, Yang and Kim, Dennis S. and Yang, Fred C. and Adams, C. P. and Li, Chen W. and Abernathy, D. L. and Stone, M. B. and Fultz, B.},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.2.103602},
journal = {Physical Review Materials},
number = 10,
volume = 2,
place = {United States},
year = {Tue Oct 09 00:00:00 EDT 2018},
month = {Tue Oct 09 00:00:00 EDT 2018}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevMaterials.2.103602
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Cited by: 10 works
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Figures / Tables:

FIG. 1 FIG. 1: Crystal structure of FeGe2. It is a tetragonal C16 structure with alternating layers of Fe and Ge atoms. The positions of atoms are: Fe (orange) at (0, 0, 0), (0, 0, ½ ) and Ge (blue) at ($x$, ½ + $x$, ¼ ), ($\bar{x}$, ½ −$x$, ¼ ),more » ( ½ +x, $\bar{x}$, ¼ ), ( ½ −$x$, $x$, ¼ ), where $x$ = 0.1547 is the atomic parameter for Ge positions. Bonds are only drawn between first nearest-neighborhoods (1NN). Plus and minus signs identify the collinear spin structure of the anti-ferromagnetic low-temperature phase.« less
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