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- Title
DFT and Monte Carlo investigations of electronic structure, magnetic, magnetocaloric, and thermoelectric properties of the perovskite SrXO<sub>3</sub> (X = Mn and Fe) compound.
- Authors
Ouichou, H.; Dahbi, S.; Tahiri, N.; Jabar, A.; El Bounagui, O.; Ez-Zahraouy, H.
- Abstract
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 μ B and 2.4 μ B 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 J 1 Mn = 5. 1 7 meV and J 2 Mn = − 0. 6 meV for SrMnO3, J 1 Fe = 3. 4 4 meV and J 1 Fe = − 0. 4 meV for SrFeO3, respectively. Furthermore, a significant magnetocaloric effect (MCE) was observed around the Néel temperature of T N Mn = 2 6 0 K (for SrMnO3) and T N Fe = 1 3 4 K (for SrFeO3), and the maximal simulated magnetic entropy and relative cooling power values of all the studied compounds are found to be 100 J/kg (for SrMnO3) and 110 J/kg (for SrFeO3), respectively, with an applied magnetic field of H = 4. 0 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.
- Subjects
MAGNETIC entropy; THERMOELECTRIC materials; ELECTRONIC structure; MONTE Carlo method; MAGNETOCALORIC effects; MAGNETIC cooling
- Publication
Modern Physics Letters B, 2024, Vol 38, Issue 20, p1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984924501707