黄长石型化合物（Sr $_{1-x}$，$A_x$）$_2$ MnGe $_2$ S $_6$ O（$A$ =K，La）是室温铁磁半导体
The melilite-type compound (Sr$_{1-x}$,$A_x$)$_2$MnGe$_2$S$_6$O ($A$=K, La) being a room temperature ferromagnetic semiconductor
摘要：
寻找室温铁磁半导体，利用电子的电荷和自旋自由度来实现集成电子，光学和磁存储特性的设备中的各种功能，一直是科学家和工程师的长期目标。在这里，我们利用自旋极化密度泛函理论计算，通过空穴（K）和电子（La）掺杂，预测了一系列新的基于黄长石型氧硫化物Sr $_2$ MnGe $_2$ S $_6$ O的高温铁磁半导体.由于Mn离子之间缺乏强的反铁磁超交换，母体化合物Sr $_2$ MnGe $_2$ S $_6$ O中的弱反铁磁有序可以通过用$p$型或$n$型载流子进行电荷掺杂而容易地被抑制，从而产生预期的铁磁有序。在掺杂浓度为25%时，空穴掺杂和电子掺杂的化合物都可以实现高于300 K的居里温度（$T_\text{c}$）。分析了其内在机理。我们的研究为探索新型高温铁磁半导体提供了一种有效的途径。
英文摘要：
The seeking of room temperature ferromagnetic semiconductors, which take advantages of both the charge and spin degrees of freedom of electrons to realize a variety of functionalities in devices integrated with electronic, optical, and magnetic storage properties, has been a long-term goal of scientists and engineers. Here, by using the spin-polarized density functional theory calculations, we predict a new series of high temperature ferromagnetic semiconductors based on the melilite-type oxysulfide Sr$_2$MnGe$_2$S$_6$O through hole (K) and electron (La) doping. Due to the lack of strong antiferromagnetic superexchange between Mn ions, the weak antiferromagnetic order in the parent compound Sr$_2$MnGe$_2$S$_6$O can be suppressed easily by charge doping with either $p$-type or $n$-type carriers, giving rise to the expected ferromagnetic order. At a doping concentration of 25%, both the hole-doped and electron-doped compounds can achieve a Curie temperature ($T_\text{c}$) above 300 K. The underlying mechanism is analyzed. Our study provides an effective approach for exploring new types of high temperature ferromagnetic semiconductors.
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