First-principles lattice dynamics and heat capacity of BiFeO3

Yi Wang; James E. Saal; Pingping Wu; Jianjun Wang; Shunli Shang; Zi Kui Liu; Long Qing Chen

doi:10.1016/j.actamat.2011.03.047

First-principles lattice dynamics and heat capacity of BiFeO₃

Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi Kui Liu, Long Qing Chen

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Abstract

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.

Original language	English (US)
Pages (from-to)	4229-4234
Number of pages	6
Journal	Acta Materialia
Volume	59
Issue number	10
DOIs	https://doi.org/10.1016/j.actamat.2011.03.047
State	Published - Jun 2011

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2011.03.047

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title = "First-principles lattice dynamics and heat capacity of BiFeO3",

abstract = "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.",

author = "Yi Wang and Saal, {James E.} and Pingping Wu and Jianjun Wang and Shunli Shang and Liu, {Zi Kui} and Chen, {Long Qing}",

note = "Funding Information: This work was funded by DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Y.W. and L.-Q.C.), the Office of Naval Research (ONR) under contract No. N0014-07-1-0638, and the National Science Foundation (NSF) through Grant No. DMR-1006557 , and in part supported by instrumentation funded by the National Science Foundation through Grant OCI-0821527 . Calculations were also conducted at the LION clusters at the Pennsylvania State University and at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.",

year = "2011",

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doi = "10.1016/j.actamat.2011.03.047",

language = "English (US)",

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T1 - First-principles lattice dynamics and heat capacity of BiFeO3

AU - Wang, Yi

AU - Saal, James E.

AU - Wu, Pingping

AU - Wang, Jianjun

AU - Shang, Shunli

AU - Liu, Zi Kui

AU - Chen, Long Qing

N1 - Funding Information: This work was funded by DOE Basic Sciences under Grant No. DOE DE-FG02-07ER46417 (Y.W. and L.-Q.C.), the Office of Naval Research (ONR) under contract No. N0014-07-1-0638, and the National Science Foundation (NSF) through Grant No. DMR-1006557 , and in part supported by instrumentation funded by the National Science Foundation through Grant OCI-0821527 . Calculations were also conducted at the LION clusters at the Pennsylvania State University and at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.

PY - 2011/6

Y1 - 2011/6

N2 - 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.

AB - 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.

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First-principles lattice dynamics and heat capacity of BiFeO₃

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