磁性半导体 $\textrm{CuMnO}_{2}$ 的电子性质：第一性原理研究
Electronic properties of magnetic semiconductor $\textrm{CuMnO}_{2}$ : a first principles study
AI总结：
本文基于第一性原理DFT计算发现磁性半导体CuMnO2在反铁磁态下具有间接带隙，在铁磁态下因双交换机制呈现100%自旋极化的半金属态，预测其可作为自旋阀的自旋注入器。
摘要：
几何受挫的磁性半导体 $\textrm{CuMnO}_{2}$ 在光催化剂、光化学电池和多铁性器件中具有潜在应用。使用 VASP 中实现的第一性原理密度泛函理论（DFT）计算了 $\textrm{CuMnO}_{2}$ 反铁磁和铁磁相的电子能带结构。反铁磁态的电子能带结构显示间接带隙（$\sim 0.53$ eV），而铁磁态则显示具有 100\\% 自旋极化的半金属态。半金属态由双交换机制引起。在半金属态中，上自旋通道的态密度在费米能级附近呈现不对称幂律行为，而下自旋通道呈现完全带隙行为。计算得到的 Mn 原子在铁磁（3.70 $μ_{B}$）和反铁磁（3.57 $μ_{B}$）态下的磁矩与实验值一致。我们的计算预测了 $\textrm{CuMnO}_{2}$ 在自旋电子器件中的潜在应用，特别是在铁磁态下，可作为自旋电子器件中自旋阀的自旋注入器。
英文摘要：
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases of $\textrm{CuMnO}_{2}$ were calculated using first principle density functional theory (DFT) as implemented in VASP. Electronic band structure in the antiferromagnetic state shows indirect band gap ($\sim 0.53$ eV) where as in the ferromagnetic state it shows half-metallic state with 100\% spin polarization. The half-metallic state arises due to \textit{double exchange} mechanism. In the half-metallic state the density of states for the up spin channel shows asymmetric power law behaviour near the Fermi level while the down spin channel shows fully gapped behaviour. The calculated magnetic moment of Mn atom in the ferromagnetic (3.70 $μ_{B}$) and antiferromagnetic (3.57 $μ_{B}$) states are consistent with experimental values. Our calculation predicts potential application of $\textrm{CuMnO}_{2}$ in spintronic devices especially in the ferromagnetic state, as a spin injector for spin valves in spintronic devices.
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