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

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

Physica A: Statistical Mechanics and its Applications, 2012, vol. 391, issue 15, 3885-3894

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.

Keywords: Perovskites; Ab initio; Monte Carlo; Phase diagram (search for similar items in EconPapers)
Date: 2012
References: View complete reference list from CitEc
Citations: View citations in EconPapers (4)

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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:391:y:2012:i:15:p:3885-3894

DOI: 10.1016/j.physa.2012.03.003

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