Department of Materials Science and Engineering, Peking University, Beijing 100871, China.
Phys Chem Chem Phys. 2014 Mar 14;16(10):4990-4. doi: 10.1039/c3cp55146f.
Using density functional theory combined with Monte Carlo (MC) simulations, we show that the two dimensional (2D) MnS2 and MnSe2 sheets are ideal magnetic semiconductors with long-range magnetic ordering and high magnetic moments (3 μB per unit cell), where all the Mn atoms are ferromagnetically coupled, and the Curie temperatures (TC) estimated for MnS2 and MnSe2 by the MC simulations are 225 and 250 K, respectively, which can be further increased to 330 K and 375 K by applying 5% biaxial tensile strains.
利用密度泛函理论结合蒙特卡罗（MC）模拟，我们表明二维（2D）MnS2 和 MnSe2 片是具有长程磁有序和高磁矩（每个单元 3 μB）的理想磁性半导体，其中所有 Mn 原子都是铁磁耦合的，MC 模拟估计 MnS2 和 MnSe2 的居里温度（TC）分别为 225 和 250 K，通过施加 5%的双轴拉伸应变，可分别进一步提高到 330 K 和 375 K。
