Effects of spin structures on phonons in BaFe2 As2

Y. Wang; S. L. Shang; X. D. Hui; L. Q. Chen; Z. K. Liu

doi:10.1063/1.3464166

Effects of spin structures on phonons in BaFe₂ As₂

Y. Wang
, S. L. Shang
, X. D. Hui
, L. Q. Chen
, Z. K. Liu

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

The dependences of phonons on the spin structures of BaFe₂ As₂ were studied using first-principles supercell approach. We considered the nonmagnetic, checkerboard, stripe, and spin-density-wave structures as well as a spin structure labeled as STR17. We find that STR17 is lower in energy than the stripe. It is seen the ∼20 meV missing peak at the generalized phonon density-of-states and the measured specific heat are well reproduced when the magnetic effects are accounted. We see phonon energy gaps for all the four magnetic structures but not for the nonmagnetic structure.

Original language	English (US)
Article number	022504
Journal	Applied Physics Letters
Volume	97
Issue number	2
DOIs	https://doi.org/10.1063/1.3464166
State	Published - Jul 12 2010

All Science Journal Classification (ASJC) codes

Physics and Astronomy (miscellaneous)

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10.1063/1.3464166

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title = "Effects of spin structures on phonons in BaFe2 As2",

abstract = "The dependences of phonons on the spin structures of BaFe2 As2 were studied using first-principles supercell approach. We considered the nonmagnetic, checkerboard, stripe, and spin-density-wave structures as well as a spin structure labeled as STR17. We find that STR17 is lower in energy than the stripe. It is seen the ∼20 meV missing peak at the generalized phonon density-of-states and the measured specific heat are well reproduced when the magnetic effects are accounted. We see phonon energy gaps for all the four magnetic structures but not for the nonmagnetic structure.",

author = "Y. Wang and Shang, \{S. L.\} and Hui, \{X. D.\} and Chen, \{L. Q.\} and Liu, \{Z. K.\}",

note = "Funding Information: This work was funded by the Office of Naval Research (ONR) under Contract No. N0014-07-1-0638, the National Science Foundation (NSF) through Grant No. DMR-0510180, and DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Y.W. and L.Q.C.), and in part supported by instrumentation funded by the National Science Foundation through Grant No. OCI-0821527. Calculations were also conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors would like to acknowledge A. van de Walle, who is supported by the NSF under Grant No. DMR-0907669, for specially implementing the function of the partial phonon DOS calculations in the ATAT code for this work. The authors are indebted to Dr. R. Mittal for sending the heat capacity data. Communications with Dr. N. Ni, Dr. W. Hermes, and Dr. A. Togo are acknowledged.",

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doi = "10.1063/1.3464166",

language = "English (US)",

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journal = "Applied Physics Letters",

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AU - Wang, Y.

AU - Shang, S. L.

AU - Hui, X. D.

AU - Chen, L. Q.

AU - Liu, Z. K.

N1 - Funding Information: This work was funded by the Office of Naval Research (ONR) under Contract No. N0014-07-1-0638, the National Science Foundation (NSF) through Grant No. DMR-0510180, and DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Y.W. and L.Q.C.), and in part supported by instrumentation funded by the National Science Foundation through Grant No. OCI-0821527. Calculations were also conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors would like to acknowledge A. van de Walle, who is supported by the NSF under Grant No. DMR-0907669, for specially implementing the function of the partial phonon DOS calculations in the ATAT code for this work. The authors are indebted to Dr. R. Mittal for sending the heat capacity data. Communications with Dr. N. Ni, Dr. W. Hermes, and Dr. A. Togo are acknowledged.

PY - 2010/7/12

Y1 - 2010/7/12

N2 - The dependences of phonons on the spin structures of BaFe2 As2 were studied using first-principles supercell approach. We considered the nonmagnetic, checkerboard, stripe, and spin-density-wave structures as well as a spin structure labeled as STR17. We find that STR17 is lower in energy than the stripe. It is seen the ∼20 meV missing peak at the generalized phonon density-of-states and the measured specific heat are well reproduced when the magnetic effects are accounted. We see phonon energy gaps for all the four magnetic structures but not for the nonmagnetic structure.

AB - The dependences of phonons on the spin structures of BaFe2 As2 were studied using first-principles supercell approach. We considered the nonmagnetic, checkerboard, stripe, and spin-density-wave structures as well as a spin structure labeled as STR17. We find that STR17 is lower in energy than the stripe. It is seen the ∼20 meV missing peak at the generalized phonon density-of-states and the measured specific heat are well reproduced when the magnetic effects are accounted. We see phonon energy gaps for all the four magnetic structures but not for the nonmagnetic structure.

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Effects of spin structures on phonons in BaFe₂ As₂

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