H. Ouichou, S. Dahbi, N. Tahiri, A. Jabar, O. El Bounagui, H. Ez-Zahraouy

DFT and Monte Carlo investigations of electronic structure, magnetic, magnetocaloric, and thermoelectric properties of the perovskite SrXO3 (X = Mn and Fe) compound

  • Condensed Matter Physics
  • Statistical and Nonlinear Physics
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The structural, electronic, magnetic, magnetocaloric, and thermoelectric properties of the SrXO3 (X = Mn and Fe) perovskite compounds were investigated using first-principles calculations. It was observed that the SrXO3 compounds are G-anti-ferromagnetic perovskites with partial magnetic moment with a value of 2.7 [Formula: see text] and 2.4 [Formula: see text] for Mn-3d and Fe-3d orbitals for SrMnO3 and SrFeO3, respectively. Moreover, by using Monte Carlo simulation (MCs) combined with the Metropolis algorithm, the calculated coupling interactions between the magnetic atoms Mn–Mn and Fe–Fe are [Formula: see text][Formula: see text]meV and [Formula: see text][Formula: see text]meV for SrMnO3, [Formula: see text][Formula: see text]meV and [Formula: see text][Formula: see text]meV for SrFeO3, respectively. Furthermore, a significant magnetocaloric effect (MCE) was observed around the Néel temperature of [Formula: see text][Formula: see text]K (for SrMnO3) and [Formula: see text][Formula: see text]K (for SrFeO3), and the maximal simulated magnetic entropy and relative cooling power values of all the studied compounds are found to be 100[Formula: see text]J/kg (for SrMnO3) and 110[Formula: see text]J/kg (for SrFeO3), respectively, with an applied magnetic field of [Formula: see text] T. These results are in complete agreement with the experimental results and more specifics than other theoretical calculations. Hence, SrXO3 compounds are considered promising candidates for magnetic refrigeration at low temperature.

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