First-principles lattice dynamics and heat capacity of BiFeO3

被引：57

作者：

Wang, Yi ^{[1
]}

Saal, James E. ^{[1
]}

Wu, Pingping ^{[1
]}

Wang, Jianjun ^{[1
]}

Shang, Shunli ^{[1
]}

Liu, Zi-Kui ^{[1
]}

Chen, Long-Qing ^{[1
]}

机构：

[1] Penn State Univ, University Pk, PA 16802 USA

来源：

ACTA MATERIALIA | 2011年 / 59卷 / 10期

基金：

美国国家科学基金会;

关键词：

BiFeO3; First-principles phonon theory; Heat capacity; Phonon dispersion; TEMPERATURE SPECIFIC-HEAT; CRYSTAL; BEHAVIOR; DENSITY;

D O I：

10.1016/j.actamat.2011.03.047

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：4229 / 4234

页数：6

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