@article{10902/35709,
year = {2024},
month = {7},
url = {https://hdl.handle.net/10902/35709},
abstract = {The pressure dependence of structural, optical, and magnetic properties of the layered compound CsMnF₄ are explored through firstprinciples calculations. The structure at ambient pressure does not arise from a Jahn−Teller effect but from an orthorhombic instability on MnF₆³− units in the tetragonal parent phase, while there is a P4/n → P4 structural phase transition at P = 40 GPa discarding a spin crossover transition from S = 2 to S = 1. The
present results reasonably explain the evolution of spin-allowed d−d transitions under pressure, showing that the first transition undergoes a red-shift under pressure following the orthorhombic distortion in the layer plane. The energy of such a transition at zero pressure is nearly twice that observed in Na₃MnF₆ due to the internal electric field and the orthorhombic distortion also involved in K₂CuF₄. The reasons for the lack of orthorhombic distortion in K₂MF₄ (M = Ni, Mn) or CsFeF₄ are also discussed in detail. The present calculations confirm the ferromagnetic ordering of layers in CsMnF₄ at zero pressure and predict a shift to an antiferromagnetic phase for pressures above 15 GPa consistent with the reduction of the orthorhombicity of the MnF₆³− units. This study underlines the usefulness of firstprinciples calculations for a right interpretation of experimental findings.},
organization = {The support by the Spanish Ministerio de Ciencia y Tecnología under Project PID2022-139776NB-C63 is acknowledged. T.F.-R. acknowledges financial support from Grant PRE2019-089054 funded by MCIN/AEI/10.13039/501100011033 and by ESF Investing in your future. G.S. acknowledges the financial support from Universidad de Cantabria and DIPC.},
publisher = {American Chemical Society},
publisher = {Inorganic Chemistry, 2024, 63(29), 13231-13243},
title = {Understanding pressure effects on structural, optical, and magnetic properties of CsMnF₄ and other 3dn compounds},
author = {Santamaría Fernández, Guillermo and Fernández Ruiz, Toraya and García Lastra, Juan María and García Fernández, Pablo (físico) and Sánchez de Movellán Sáiz, Inés and Moreno Mas, Miguel and Aramburu-Zabala Higuera, José Antonio},
}