Abstract Ge1-xMnxTe-based IV VI ferromagnetic semiconductors are attractive due to their versatile material properties. In this study, we investigate the physical properties of Ge1-xMnxTe with xMn ≤ 0.50 using density functional theory. The dominant exchange splitting caused by pd-hybridisation mediates ferromagnetism that is consistent with the stable ferromagnetic (FM) states, as observed using structural optimisations. The presence of holes due to the half-metallic character suggests that RKKY interactions stabilise FM states. The absorption edges lie in the infrared energy range and are influenced by the crystal symmetry, and the compounds exhibit strong absorption of visible and UV energies. The narrow band gaps extracted from the band structures and the Tauc plots show similar variations with the Mn content, and hence suggest applications in optoelectronic devices.

中文翻译：

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使用密度泛函理论研究 Ge1-xMnxTe 半金属铁磁体的光学和磁性行为

摘要 Ge1-xMnxTe 基 IV VI 铁磁半导体由于其通用的材料特性而具有吸引力。在这项研究中，我们使用密度泛函理论研究了 Ge1-xMnxTe 的物理性质，其中 xMn ≤ 0.50。如使用结构优化所观察到的，由 pd 杂化引起的主要交换分裂介导了与稳定铁磁 (FM) 状态一致的铁磁性。由于半金属特性而存在空穴表明 RKKY 相互作用稳定了 FM 状态。吸收边在红外能量范围内，受晶体对称性的影响，化合物对可见光和紫外光有很强的吸收。从能带结构和 Tauc 图中提取的窄带隙显示出与 Mn 含量相似的变化，