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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53 Scopus citations


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 languageEnglish (US)
Pages (from-to)4229-4234
Number of pages6
JournalActa Materialia
Issue number10
StatePublished - 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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