Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet

Kacper Koteras; Jakub Gawraczynski; Mariana Derzsi; Zoran Mazej; Wojciech Grochala

doi:10.3390/chemistry3010007

Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet

Materials Science 2021-01-20 v1 Strongly Correlated Electrons

Authors: Kacper Koteras , Jakub Gawraczynski , Mariana Derzsi , Zoran Mazej , Wojciech Grochala

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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.

Keywords

lattice dynamics kagf3 perovskite dft calculations phonon dos spin-peierls transition low-dimensional antiferromagnet

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@article{arxiv.2012.07010,
  title  = {Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet},
  author = {Kacper Koteras and Jakub Gawraczynski and Mariana Derzsi and Zoran Mazej and Wojciech Grochala},
  journal= {arXiv preprint arXiv:2012.07010},
  year   = {2021}
}

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10 pages, 7 figures, 2 tables, and electronic supplement inclusing 1 figure and 1 table

Lattice dynamics of KAgF3 perovskite, unique 1D antiferromagnet

Abstract

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