Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite

We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U) of the density functional theory has been used to calculate the ground...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2011-08, Vol.23 (32), p.325902-9
Main Authors: ROY, Amritendu, MUKHERJEE, Somdutta, GUPTA, Rajeev, AULUCK, Sushil, PRASAD, Rajendra, GARG, Ashish
Format: Article
Language:English
Subjects:
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Density of states
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Ferrite
Ground state
Iron
Magnetic properties and materials
Magnetomechanical and magnetoelectric effects, magnetostriction
Mathematical analysis
Methods of electronic structure calculations
Physics
Polarization
Spontaneous
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Summary:We present a theoretical study of the structure-property correlation in gallium ferrite, based on first-principles calculations followed by a subsequent comparison with experiments. The local spin density approximation (LSDA + U) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. The calculations reveal that the ground state structure is orthorhombic Pc 2(1)n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of the partial density of states of constituent ions exhibit noticeable hybridization of Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge density and electron localization function show a largely ionic character of the Ga/Fe-O bonds which is also supported by a lack of any significant anomaly in the calculated Born effective charges with respect to the corresponding nominal ionic charges. The calculations show a spontaneous polarization of ∼ 59 µC cm( - 2) along the b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/23/32/325902