Lattice Dynamics of KAgF<sub>3</sub> Perovskite, Unique 1D Antiferromagnet

oleh: Kacper Koteras, Jakub Gawraczyński, Mariana Derzsi, Zoran Mazej, Wojciech Grochala

Format: Article
Diterbitkan: MDPI AG 2021-01-01

Deskripsi

Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF<sub>3</sub> perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF<sub>3</sub> were assigned to either IR active or Raman active modes, reaching excellent 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.