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Monte Carlo study of phase transitions and magnetic properties of LaMnO3: Heisenberg model

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  • Naji, S.
  • Benyoussef, A.
  • El Kenz, A.
  • Ez-Zahraouy, H.
  • Loulidi, M.

Abstract

On the basis of ab initio calculations (FPLO) and Monte Carlo Simulations (MCS) the phase diagrams and magnetic properties of the bulk perovskite LaMnO3 have been studied, using the Heisenberg model. It is shown, using ab initio calculations in the scalar relativistic scheme, that the stable phase is the antiferromagnetic A-type, which corresponds to ferromagnetic order of the manganese ions in the basal planes (a,b) and antiferromagnetic order of these ions between these planes along the c axis. Using the full four-component relativistic scheme, in order to calculate the magnetic anisotropy energy and constants, it is found that the favorable magnetic direction is the (010) b axis. The transition temperatures and the critical exponents are obtained in the framework of Monte Carlo simulations. The magnetic anisotropy and the exchange couplings of the Heisenberg model are deduced from ab initio calculations. They lead, by using Monte Carlo simulations, to a quantitative agreement with the experimental transition temperatures.

Suggested Citation

  • Naji, S. & Benyoussef, A. & El Kenz, A. & Ez-Zahraouy, H. & Loulidi, M., 2012. "Monte Carlo study of phase transitions and magnetic properties of LaMnO3: Heisenberg model," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 391(15), pages 3885-3894.
    • Handle: RePEc:eee:phsmap:v:391:y:2012:i:15:p:3885-3894
    DOI: 10.1016/j.physa.2012.03.003
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    Cited by:

    1. Kadim, G. & Masrour, R. & Jabar, A. & Hlil, E.K., 2021. "Room-temperature large magnetocaloric, electronic and magnetic properties in La0.75Sr0.25MnO3 manganite: Ab initio calculations and Monte Carlo simulations," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 573(C).
    2. Nid-bahami, A. & Ahmed, S. Sidi & Ait-Tamerd, M. & Zaari, H. & El Kenz, A. & Benyoussef, A., 2018. "Electronic and magnetic properties of double perovskite Sr2CoUO6: Heisenberg model," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 490(C), pages 1259-1266.
    3. Agudelo-Giraldo, J.D. & Restrepo-Parra, E. & Landau, D.P., 2019. "A study of magnetic domains in thin films from FM and AFM interactions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 517(C), pages 542-550.
    4. Rakić, Predrag S. & Radošević, Slobodan M. & Mali, Petar M. & Stričević, Lazar M. & Petrić, Tara D., 2016. "Multipath Metropolis simulation: An application to the classical Heisenberg model," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 441(C), pages 69-80.

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