Abstract Environmental friendly double perovskite Sr2TiMoO6 has been studied by using the density functional theory with generalized gradient approximation (GGA+U) approaches, and the Monte Carlo simulation in the framework of Ising model. The parameter of the unit cell has been optimized. The value of the crystal field and the exchange coupling have been estimated from the partial electronic density of states and the energy calculations, respectively. The magnetic properties and the magnetocaloric effect of the compound have been also studied. The Relative cooling power has been performed. It is found that Sr2TiMoO6 is an interesting material for the magnetic refrigeration applications.

中文翻译：

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Sr2TiMoO6双钙钛矿中的磁热效应

摘要 采用密度泛函理论和广义梯度逼近（GGA+U）方法，在Ising模型框架下进行蒙特卡罗模拟，研究了环保型双钙钛矿Sr2TiMoO6。优化了晶胞参数。晶体场和交换耦合的值分别从部分电子态密度和能量计算中估计出来。还研究了该化合物的磁性和磁热效应。已执行相对冷却功率。发现 Sr2TiMoO6 是一种用于磁制冷应用的有趣材料。