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 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.
Highlights
Fluoroargentates(II) attract interest because of their noticeable similarities with isoelectronic copper(II) oxides; many interesting physical phenomena occur in the latter
FIR measurement resulted in eight separate bands, while lower limit up to cm measurement resulted in eight separate bands, while
The calculated frequencies are in excellent agreement with experimental values when applying a
Summary
Fluoroargentates(II) attract interest because of their noticeable similarities with isoelectronic copper(II) oxides; many interesting physical phenomena occur in the latter. One of them is low dimensional magnetism, which plays an important role in superconducting materials. The structural simplicity of these systems provides important insights into correlation between details of the crystal structure and physical properties, and it provides physicists with a framework to test the available theories. Studying (quasi)-1D antiferromagnets allowed for observation of, for example, spin-Peierls transition [1], Haldane chains, or spin-ladder systems [2]. KAgF3 , which adopts a distorted perovskite structure [3], is an example of such a low-dimensional magnetic system. Magnetic susceptibility measurements indicate substantial magnetic anisotropy in this compound, with strong antiferromagnetic ordering along the crystallographic b axis, and a weak ferromagnetic one in the ac plane (Pnma setting)
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