Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet
arXiv:2012.07010 · doi:10.3390/chemistry3010007
Abstract
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching very good correlation with experimental values (R2>0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order-disorder transition and it does not strongly impact the vibrational structure of the material.
10 pages, 7 figures, 2 tables, and electronic supplement inclusing 1 figure and 1 table