标题： 压力调制的层状Fe掺杂CrCl3中的磁性和带隙调控 显示英文标题

标题： Pressure-Tuned Magnetism and Bandgap Modulation in Layered Fe-Doped CrCl3

摘要： 我们研究了在不同压力下的结构、磁性、振动和光学带隙特性。通过将第一性原理计算与实验技术相结合，包括拉曼光谱、光致发光（PL）、单轴压力研究（热膨胀）和磁化测量，我们揭示了掺铁的CrCl3中的复杂压力诱导转变，阐明了其结构、电子和磁性的演变。在常压下，拉曼光谱证实了所有预期的拉曼活性模式，并且随着压力增加，这些模式表现出蓝移。PL测量显示在约0.6 GPa时具有1.48 eV的光学带隙，并且在压力下带隙逐渐增加，由于同结构相变，在6 GPa以上增加速度减缓。磁化结果在压力下显示常压条件下存在两种竞争的磁性成分（FM和AFM），在最低温度和外加磁场下，FM成分占主导地位。通过热膨胀的Grueneisen分析确认了竞争的FM和AFM能量尺度，它们的单轴压力依赖性被确定。实验结果与基于密度泛函理论（DFT）的理论结果一致。在实验中，我们观察到压力增强的铁磁层间耦合，随后由于层间直接相互作用减弱而稳定了反铁磁有序。在1.2 GPa以上，实验观察中磁性的FM成分消失，这也与基于DFT的理论一致。这里报告的发现突显了CrCl3在压力可调磁性和光电应用中的潜力，例如，FM和AFM构型之间的微妙平衡可能在传感器应用中具有潜力。 显示英文摘要

摘要： We explore the structural, magnetic, vibrational and optical band gap properties under varying pressures. By integrating first-principles calculations with experimental techniques, including Raman spectroscopy, photoluminescence (PL), uniaxial pressure studies (thermal expansion), and magnetization measurements, we unveil the intricate pressure-induced transformations in Fe-doped CrCl3, shedding light on its structural, electronic, and magnetic evolution. At ambient pressure, Raman spectra confirm all expected Raman-active modes, which exhibit blue shifts with increasing pressure. The PL measurements demonstrate an optical bandgap of 1.48 eV at ~0.6 GPa, with a progressive increase in the bandgap under pressure, transitioning slower above 6 GPa due to an isostructural phase transition. Magnetization results under pressure shows two competing magnetic components (FM and AFM) at ambient conditions, where at the lowest temperature and applied field, the FM component dominates. The presence of competing FM and AFM energy scales is confirmed by Grueneisen analysis of the thermal expansion and their uniaxial pressure dependence is determined. The experimental findings agree with theoretical results based on Density functional theory (DFT). In the experiments, we observe a pressure-enhanced ferromagnetic interlayer coupling that is followed by the stabilization of antiferromagnetic ordering, due to weakened direct interlayer interactions. Above 1.2 GPa the FM component of the magnetism is gone in the experimental observations, which is also in good agreement with DFT based theory. The findings reported here underscore the potential of CrCl3 for use in pressure-tunable magnetic and optoelectronic applications, where, e.g., the delicate balance between FM and AFM configurations could have potential for sensor applications.