Theoretical study of the structural, electronic and optical properties of gadolinium ferrite in cubic phase
Abstract
In the present work, a theoretical study of the structural, electronic and optical properties was carried out for gadolinium ferrite perovskite (GdFeO3) with cubic structure, obtained through ab-initio calculations based on the Functional Density Theory implemented in the SIESTA Code. Norm-preserving Troullier-Martin pseudopotentials with Perdew, Burke and Ernzerhof (PBE) correlation and exchange parameterizations (PBE) within the generalized gradient approximation (GGA) and Ceperley and Alder within the local density approximation (LDA) were used. The lattice parameter calculated with these approximations is a0 = 3.841 Å and a0 = 3.701 Å using the approximation of GGA and LDA, respectively. On the other hand, the calculation of Band Structure and State Density was carried out, finding that the material has a metallic behavior. Finally, the imaginary part of the dielectric function shows a significant absorption peak at an energy of 0.409 eV for GGA and 0.267 eV for LDA in the infrared range belonging to the vibrational modes of the system.
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References
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