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Applied Physics Letters / Volume 97 / Issue 9 / INTERDISCIPLINARY AND GENERAL PHYSICS

Appl. Phys. Lett. 97, 094103 (2010); http://dx.doi.org/10.1063/1.3486158 (3 pages)

Spin-lattice coupling and helical-spin driven ferroelectric polarization in multiferroic CuFeO2

Chonggui Zhong1,2, Haixia Cao2, Jinghuai Fang1, Xuefan Jiang3, Xianming Ji1, and Zhengchao Dong1

1School of Sciences, Nantong University, Nantong 226007, People's Republic of China
2Department of Physics, Soochow University, Suzhou 215006, People's Republic of China
3Jiangsu Key Laboratory of Advanced Functional Materials, Changshu Institute of Technology, Changshu 215500, People's Republic of China

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(Received 19 April 2010; accepted 14 August 2010; published online 3 September 2010)

Based on density functional theory, we elucidate the origin of ferroelectricity of multiferroic CuFeO2 with collinear and noncollinear magnetic structure calculations. By comparing the lattice geometry and electronic structures of different magnetic orderings, we confirm that the up-up-down-down spin arrangement plays an important role in the formation of band gap, the decrease in total energy, and the increase in magnetic moment. However, the system of CuFeO2 undergoes a large lattice distortion due to helical-spin ordering. In particular, the strong hybridizations of Fe 3d with O 2p states drive ferroelectric polarization, which provides a first-principle understanding of multiferroicity in CuFeO2.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, density functional theory, ferroelectricity, magnetic moments, magnetic structure, multiferroics, spin-lattice relaxation

PACS

  • 77.80.-e

    Ferroelectricity and antiferroelectricity

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 71.15.-m

    Methods of electronic structure calculations

  • 75.25.-j

    Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.)

  • 75.30.Cr

    Saturation moments and magnetic susceptibilities

  • 76.60.Es

    Relaxation effects

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3486158

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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