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”.