Journal
ACTA MATERIALIA
Volume 59, Issue 10, Pages 4229-4234Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2011.03.047
Keywords
BiFeO3; First-principles phonon theory; Heat capacity; Phonon dispersion
Funding
- DOE Basic Sciences [DOE DE-FG02-07ER46417]
- Office of Naval Research (ONR) [N0014-07-1-0638]
- National Science Foundation (NSF) [DMR-1006557, OCI-0821527]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [821527] Funding Source: National Science Foundation
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We study the lattice dynamics of bismuth ferrite (BiFeO3) rhombohedral ferroelectric (R3c) using first-principles density functional theory calculations and the direct force constant method. We determine the phonon dispersions, phonon density of states, and heat capacity. Special attention is paid to the heat capacity at low temperature, at which the present phonon calculations show significant deviations from the Debye-like T-3 behavior until T <= 7 K. Based on the excellent agreement between the measured and calculated curve shapes of the heat capacity we propose that no gapped magnon modes exist for BiFeO3 that contribute to the heat capacity of BiFeO3 in the temperature range 5-30 K. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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