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首页> 外文期刊>Physica, A. Statistical mechanics and its applications >Monte Carlo study of phase transitions and magnetic properties of LaMnO _3: Heisenberg model
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Monte Carlo study of phase transitions and magnetic properties of LaMnO _3: Heisenberg model

机译：LaMnO _3：Heisenberg模型的相变和磁性能的蒙特卡洛研究

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摘要

On the basis of ab initio calculations (FPLO) and Monte Carlo Simulations (MCS) the phase diagrams and magnetic properties of the bulk perovskite LaMnO _3 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.
机译：基于从头算（FPLO）和蒙特卡洛模拟（MCS），使用海森堡模型研究了钙钛矿LaMnO _3的相图和磁性能。使用标量相对论方案中的从头算可以看出，稳定相是反铁磁A型，它对应于基面中锰离子的铁磁序（a，b），以及这些离子之间的反铁磁序。这些沿c轴的平面。使用完整的四分量相对论方案，为了计算磁各向异性能和常数，发现有利的磁方向是（010）b轴。转变温度和临界指数在蒙特卡洛模拟的框架内获得。从头算可以得出海森堡模型的磁各向异性和交换耦合。通过使用蒙特卡洛模拟，它们导致与实验转变温度的定量一致。

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