First-Principles Investigation on Structural and Electronic Properties of Ferromagnetic Fe₂P₄O₁₂

Abstract

Structural and electronic properties of Fe₂P₄O₁₂ have been investigated using first-principles calculation technique. The results indicated that the Fe₂P₄O₁₂ structure is monoclinic of C₂/c with lattice parameters of a = 12.228 Å, b = 8.530 Å, c = 9.835 Å and β = 118.67°. Two nonequivalent octahedral FeO₆ from the calculation have an average Fe−O distance of 2.143 Å. Both FeO₆ are dominated by covalent interactions assigned to Fe_3d and O_2p at the valent electronic states. The DOS calculation gives well explanation on its half-metallic ferromagnetic property. These results are in very good agreement with the previous experimental reports.

Keywords:

• Ferromagnetic materials
• structure
• electronic property
• first-principles calculation

Acknowledgments

Authors would like to express thanks for computational resource at the Synchrotron Light Research Institute, Suranaree University of Technology, Nakhonratchasima, Thailand for high performance computing facility.

Funding

This work has partially been supported by the National Nanotechnology Center (NANOTEC), NSTDA, Ministry of Science and Technology, Thailand, through its program of Center of Excellence Network.