F-μ bond length and μSR depolarization spectrum calculation for fluoride using two-component density functional theory

Abstract

First-principles calculation of muons in ionic fluorides has been proposed recently. However, there is a considerable difference between the obtained F-µ bond length and the experimental data obtained by muon spin relaxation (µSR). Considering that the difference may be caused by ignoring the quantum effect of muons, we use Two-Component Density Functional Theory (TCDFT) to consider the quantized muon and recalculate the bond length and the µSR depolarization spectrum. After testing several muon-electron correlation, we show that TCDFT can give better results than the commonly used “DFT+µ”.