Pressure induced ground states in bulk CrSBr

We propose to perform high pressure (HP) – Room temperature (RT) and low temperature (LT) single crystal diffraction studies on CrSBr, a layered A-type antiferromagnetic semiconductor (TN~130K) [i]. We want to determine the pressure evolution of the crystal structure and of the lattice parameters at both RT and LT. We will then use these results to calculate the properties of bulk CrSBr with ab-initio calculations and to corroborate these new findings with our Raman scattering data showing signatures of a phase transition and the appearance of a metallic behaviour. This is extremely important to understand the properties of CrSBr under pressure as this A-type AFM is a direct band gap semiconductor which emission properties are correlated to the magnetic ground state and is foreseen to be used as a pressure/strain quantum sensor.

我们拟对CrSBr开展高压（HP）、室温（RT）与低温（LT）条件下的单晶衍射研究。该材料为层状A型反铁磁半导体，其奈耳温度TN约为130K [i]。我们旨在明确该材料的晶体结构与晶格参数在室温和低温下随压力的演化规律。随后，我们将利用上述研究结果，通过从头算（ab initio）计算体相CrSBr的物性，并结合我们的拉曼散射数据对这些新发现进行佐证——该拉曼数据呈现出相变特征与金属性行为的出现。鉴于该A型反铁磁半导体为直接带隙半导体，其发光特性与磁基态紧密相关，且有望被用作压力/应变量子传感器，因此明晰其在高压下的物性具有极为重要的研究意义。