Electronic Structures, Born Effective Charges and Spontaneous Polarization in Magnetoelectric Gallium Ferrite

Abstract

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. 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. Calculations reveal that the ground state structure is orthorhombic Pc21n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of 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 largely ionic character of the Ga/Fe-O bonds which is also supported by 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 microC/cm^2 along b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.

Total 21 pages including 3 tables and 6 figures

References in corpus (6)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• First-principles study of spontaneous polarization in multiferroic BiFeO${}_3$
• Born Effective Charges of Barium Titanate: band by band decomposition and sensitivity to structural features
• First-Principles Calculation of Born Effective Charges and Spontaneous Polarization of Ferroelectric Bismuth Titanate
• First Principles Theories of Piezoelectric Materials

Cited by in corpus (8)

• Room Temperature Nanoscale Ferroelectricity in Magnetoelectric GaFeO3 Epitaxial Thin Films
• Probing Magnetoelastic Coupling and Structural Changes in Magnetoelectric Gallium Ferrite
• Spin Glass-like Phase below ~ 210 K in Magnetoelectric Gallium Ferrite
• Phase Stability of Multiferroic GaFeO3 up to 1368 K from In situ Neutron Diffraction
• First Principle Study of Magnetism and Magneto-structural Coupling in Gallium Ferrite
• The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO${}_3$ perovskite structure
• Unravelling the origin of piezo/ferro-electric properties of metal-organic frameworks (MOFs) nanocrystals
• Mössbauer measurements of GaFeO${}_3$ single crystal multiferroic