Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/5843
Title: Electronic, magnetic and dielectric properties of multiferroic MnTiO₃
Authors: Deng, X
Lu, W
Wang, H
Huang, H 
Dai, J 
Keywords: Antiferromagnetic materials
Antiferromagnetism
Density functional theory
Electronic structure
Ferroelectricity
Magnetic moments
Manganese
Optical properties
Polarization
Issue Date: 14-Jun-2012
Publisher: Cambridge University Press
Source: Journal of materials research, 14 June 2012, v. 27, no. 11, p. 1421-1429 How to cite?
Journal: Journal of materials research 
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 μ[sub B]. 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.
URI: http://hdl.handle.net/10397/5843
ISSN: 0884-2914
EISSN: 2044-5326
DOI: 10.1557/jmr.2012.101
Rights: © Materials Research Society 2012
The following article "Deng, X., Lu, W., Wang, H., Huang, H., & Dai, J. (2012). Electronic, magnetic and dielectric properties of multiferroic MnTiO 3. Journal of Materials Research, 27(11), 1421-1429." is available at http://dx.doi.org/10.1557/jmr.2012.101
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