Based on the density functional theory and the Monte Carlo Simulation (MCS), the structural, the electronic and the magnetic properties of $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ double perovskite have been studied with (GGA), $$(\hbox {GGA}+U)$$ and $$(\hbox {GGA}+U+\hbox {SOC})$$ approaches. The lattice parameter, the band structure and the electronic densities of states have been analyzed. Furthermore, the results show a half-metallic behavior of the compound with $$(\hbox {GGA}+U)$$ . By the energy calculation, $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ oxide shows an antiferromagnetic ordering. The exchange coupling of $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ has been also computed in order to investigate the magnetic properties by using MCS in the framework of the Ising model. Interesting phenomena have been obtained such as the first-order transitions and multiple hysteresis loops. These results make $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ a promising candidate for spintronic applications.

中文翻译：

---

双钙钛矿 Sr2TiMoO6 结构、电子和磁性能的第一性原理和蒙特卡罗计算

基于密度泛函理论和蒙特卡罗模拟 (MCS)，研究了 $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ 双钙钛矿的结构、电子和磁性能。 (GGA)、$$(\hbox {GGA}+U)$$ 和 $$(\hbox {GGA}+U+\hbox {SOC})$$ 接近。分析了晶格参数、能带结构和态的电子密度。此外，结果显示 $$(\hbox {GGA}+U)$$ 化合物的半金属行为。通过能量计算，$$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ 氧化物显示出反铁磁有序。还计算了 $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ 的交换耦合，以便通过在 Ising 模型框架中使用 MCS 来研究磁性。已经获得了有趣的现象，例如一阶跃迁和多个滞后回线。这些结果使 $$\hbox {Sr}_{2}\hbox {TiMoO}_6$$ 成为自旋电子应用的有希望的候选者。