In a condensed matter system, the hyperfine levels of nuclei reveal important information on the electronic properties, based on which novel experimental techniques are developed. In the computational physics community, meanwhile, decades of efforts have also been made to reliably predict the key ingredients governing the hyperfine splitting in first principle, such as the hyperfine coupling constant and the electric field gradient at a nuclear site. This talk aims to show that by carefully designing the calculation, this computational power can be extended to exotic quantum materials, which further provides useful clues to understand puzzling experimental observations. The discussion will mainly base on frustrated or seemingly frustrated magnets, including Cu₃Zn(OH)₆Cl₂, Cu₃Zn(OH)₆FBr, CaFeTi₂O₆ and 1T-TaS₂.

刘峥，2002年进入清华大学物理系，2006年本科毕业。2012年在清华大学高等研究院获物理学博士学位。毕业后在美国犹他大学做博士后研究。2015-2020年任清华大学高等研究院副研究员，2020年12月起任研究员。研究方向为凝聚态物理与材料科学的交叉领域，特别侧重从第一性原理计算出发准确识别量子材料的疑难性质，并结合实验数据及最新理论进展给出综合判断。同时致力于第一性原理计算应用边界的拓展，以及凝聚态物理前沿的核心问题与实际材料的对接。