Insights into frustrated magnets via first-principles hyperfine coupling calculation
Time: 10:00am, Sep. 3rd (Fri.), 2021
Venue: Rm M830, M Building of IOP, CAS
Speaker: Zheng Liu (Tsinghua)
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.