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Temperature dependent measurements of 57Fe Mossbauer spectra on CaFe2As2 single crystals in the tetragonal and collapsed tetragonal phases are reported. Clear features in the temperature dependencies of the isomer shift, relative spectra area and quadrupole splitting are observed at the transition from the tetragonal to the collapsed tetragonal phase. From the temperature dependent isomer shift and spectral area data, an average stiffening of the phonon modes in the collapsed tetragonal phase is inferred. The quadrupole splitting increases by ~25% on cooling from room temperature to ~100 K in the tetragonal phase and is only weakly temperature dependent at low temperatures in the collapsed tetragonal phase, in agreement with the anisotropic thermal expansion in this material. In order to gain microscopic insight about these measurements we perform ab initio density functional theory calculations of the electric field gradient and the electron density of CaFe2As2 in both phases. By comparing the experimental data with the calculations we are able to fully characterize the crystal structure of the samples in the collapsed-tetragonal phase through determination of the As z-coordinate. Based on the obtained temperature dependent structural data we are able to propose charge saturation of the Fe - As bond region as the mechanism behind the stabilization of the collapsed-tetragonal phase at ambient pressure.
Recent investigations of the superconducting iron-arsenide families have highlighted the role of pressure, be it chemical or mechanical, in fostering superconductivity. Here we report that CaFe2As2 undergoes a pressure-induced transition to a non-mag
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In the recent publication, Phys. Rev. B 102, 144420 (2020), Cabrera-Baez et al. present a study of the effects of Cd-substitution for Zn in the ferromagnetic compound GdFe2Zn20. As part of this paper, they claim that for GdFe2Zn18.6Cd1.4 the effectiv
We present a 57Fe Mossbauer spectroscopy study of the two incommensurate magnetic phases in the multiferroic material FeVO4. We devise lineshapes appropriate for planar elliptical and collinear modulated magnetic structures and show that they reprodu