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arXiv · 2310.09007

Study of the Physical Properties of the EuCoA$_2$As$_2$ Compound: A DFT approach

S. Benyoussef·A. Jabar·L. Bahmad
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Abstract

In this study, we carried out an investigation of the EuCoA$_2$As$_2$ compound, focusing on its various physical properties. Our analysis covered the structural, magnetic, electronic, optical, thermodynamic and thermoelectric characteristics of this compound. To carry out this study, we used density functional theory (DFT) implemented in the Wien2k software package. To determine the exchange-correlation potential, we used the GGA-PBE (Perdew, Burke and Ernzerhof) approach, taking spin-orbit coupling (SOC) into account. Our results indicate that the EuCoA$_2$As$_2$ compound exhibits metallic behavior. In addition, we have determined that the compound's stable ground state is the ferromagnetic (FM) phase. We have also calculated the Debye temperature and the Gr\"uneisen parameter. In addition, we evaluated various optical properties, including electron energy loss, absorption coefficient, real and imaginary dielectric tensors, and real and imaginary optical conductivity. We found that the compound has excellent absorption characteristics in the low and mid ultraviolet (UV) spectra. In addition, we investigated the electrical conductivity, Seebeck coefficient, electronic conductivity and thermal conductivity of the lattice. The results revealed that the compound exhibits n-type behavior, with negative values for the Seebeck coefficient. These results are analyzed in detail and provide valuable information on the properties of the EuCoA$_2$As$_2$ compound. Additionally, the computed parameters were compared to those found in the literature. A good deals have been revealed with the existing results.

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S. Benyoussef, A. Jabar, L. Bahmad. 2023-10-13. Study of the Physical Properties of the EuCoA$_2$As$_2$ Compound: A DFT approach. https://arxiv.org/abs/2310.09007

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