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Electronic, magnetic and dielectric properties of multiferroic MnTiO3

Published online by Cambridge University Press:  24 April 2012

Xiaohui Deng ,
Wei Lu ,
Hai Wang ,
Haitao Huang  and
Jiyan Dai
Xiaohui Deng
Affiliation:
Department of Physics and Electronic Information Science, Hengyang Normal University, Hengyang 421008, People’s Republic of China
Wei Lu*
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China
Hai Wang
Affiliation:
College of Materials Science and Engineering, Tongji University, Shanghai 201804, People’s Republic of China
Haitao Huang
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China
Jiyan Dai
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: ap17198@inet.polyu.edu.hk
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Abstract

The ground-state structural, electronic, magnetic, optical and dielectric properties of MnTiO3 are calculated using density functional theory within the generalized gradient approximation. The structure parameters obtained agree well with experimental results. The electronic structure results show that the G-type antiferromagnetic phase of LN-type MnTiO3 has an indirect band gap of 0.85 eV. The calculated local magnetic moment of Mn ion is 4.19 μB. The calculated Born effective charges (BECs, denoted by tensor Z*) show that the Z* of Ti and O atoms are significantly and anomalously large. Interestingly, ferroelectric spontaneous polarization of large magnitude is predicted to be along [111] direction with a magnitude of 87.95–105.22 μC/cm2. B-site Ti ions in 3 d0 state dominate ferroelectric polarization of multiferroic MnTiO3, whereas A-site Mn ions having partially filled 3 d5 orbitals are considered to contribute to its antiferromagnetic properties. Furthermore, it is predicted that multiferroic MnTiO3 shows good dielectric and optical properties.

Type
Articles
Information
Journal of Materials Research , Volume 27 , Issue 11 , 14 June 2012 , pp. 1421 - 1429
Copyright
Copyright © Materials Research Society 2012

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