Lattice Dynamics of KAgF3 Perovskite, Unique 1D Antiferromagnet

Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands the spectra of were assigned to either IR active or Raman modes, reaching very good correlation with experimental values (R2>0.997). Low-temperature measurements indicate that intriguing spin-Peierls-like phase transition at 230 K is an order-disorder it does not strongly impact structure material.