Temperature and pressure dependence of the Fe-specific phonon density of states in Ba(Fe1-xCox)2As2

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Physical Review B

OSTI ID:988736

Delaire, O ^[1]; Lucas, M S ^[1]; Dos santos, A M ^[1]; Subedi, Alaska P ^[2]; Safa-Sefat, Athena ^[2]; McGuire, Michael A ^[2]; Mauger, L ^[3]; Munoz, J A ^[3]; Tulk, Christopher A ^[2]; Xiao, Y ^[4]; Somayazulu, M ^[5]; Zhao, J. Y. ^[6]; Sturhahn, W ^[6]; Alp, E. E. ^[6]; Singh, David J ^[2]; Sales, Brian C ^[2]; Mandrus, David ^[2]; Egami, Takeshi ^[2]

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1. Oak Ridge National Laboratory (ORNL)
2. ORNL
3. W. M. Keck Laboratory, Pasadena, CA
4. HPCAT Geophysical Lab, Argonne, IL
5. Geophysical Lab, Washington, D. C.
6. Argonne National Laboratory (ANL)

The {sup 57}Fe-specific phonon density of states (DOS) of Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2} single crystals (x=0.0, 0.08) was measured at cryogenic temperatures and at high pressures with nuclear-resonant inelastic x-ray scattering. Measurements were conducted for two different orientations of the single crystals, yielding the orientation projected {sup 57}Fe-phonon density of states for phonon polarizations in-plane and out-of-plane with respect to the basal plane of the crystal structure. In the tetragonal phase at 300 K, a clear stiffening was observed upon doping with Co. Increasing pressure to 4 GPa caused a marked increase of phonon frequencies, with the doped material still stiffer than the parent compound. Upon cooling, both the doped and undoped samples showed a stiffening and the parent compound exhibited a discontinuity across the magnetic and structural phase transitions. These findings are generally compatible with the changes in volume of the system upon doping, increasing pressure, or increasing temperature, but an extra softening of high-energy modes occurs with increasing temperature. First-principles computations of the phonon DOS were performed and showed an overall agreement with the experimental results, but underestimate the Grueneisen parameter. This discrepancy is explained in terms of a magnetic Grueneisen parameter, causing an extra phonon stiffening as magnetism is suppressed under pressure.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 988736
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 9 Vol. 81; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYOGENICS
CRYSTAL STRUCTURE
DOPED MATERIALS
MAGNETISM
MONOCRYSTALS
ORIENTATION
PHONONS
PRESSURE DEPENDENCE
SCATTERING