Pseudopotential Calculation for the Electronic Properties of TbFeO3 with Perovskite Structure

Jian Li

doi:10.4028/www.scientific.net/AMM.483.124

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 483Pseudopotential Calculation for the Electronic...

Pseudopotential Calculation for the Electronic Properties of TbFeO₃ with Perovskite Structure

Abstract:

Electronic properties and configuration of rare-earth orthoferrites TbFeO₃ with perovskite-type structure was calculated using pseudo-potential method basing on density function theory. TbFeO₃ with ferromagnetic structure and antiferromagnetic structure are investigated. By comparing calculated values with experimental results, the antiferromagnetic structure is more stable at normal condition, and its configuration optimization results is closer to the experimental measurement. In addition, TbFeO₃ with antiferromagnetic structure should be a semiconductor having a band gap at the Fermi energy, while for TbFeO₃ with ferromagnetic structure, there is no gap at the Fermi energy.

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Applied Mechanics and Materials (Volume 483)

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124-129

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https://doi.org/10.4028/www.scientific.net/AMM.483.124

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December 2013

Authors:

Jian Li

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Electronic Properties, Perovskite Structure, Pseudo-Potential Method, TbFeO3

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