@article{10902/35833,
year = {2024},
month = {6},
url = {https://hdl.handle.net/10902/35833},
abstract = {Spatial degeneracy is the cause of the complex electronic, geometrical, and magnetic structures found in a number of materials whose more representative example is KCuF₃. In the literature the properties of this lattice are usually explained through the Kugel−-Khomskii model, based on superexchange interactions. Here we provide rigorous theoretical and computational arguments against this view proving that structural and magnetic properties essentially arise from electron−vibration (vibronic) interactions. Moreover, based on the work of Öpik and Pryce, we show that the coupling between lattice (homogeneous strain) and motif (phonons) distortions is essential to understand the main stable configurations of the lattice. Using this information, we predict a new low-energy phase in KCuF₃ that could strongly alter its properties and provide guidance on how to stabilize it through strain engineering.},
organization = {We acknowledge financial support from Grant No. PID2022-139776NB-C63 funded by MCIN/AEI/10.13039/501100011033. T.F.-R. (Grant PRE2019-089054) acknowledges financial support from Ministerio de Ciencia, Innovación y Universidades, while I.S.-M. (Grant BDNS:589170) acknowledges financial support from Universidad de Cantabria and Gobierno de Cantabria.},
publisher = {American Chemical Society},
publisher = {Journal of Physical Chemistry Letters, 2024, 15(25), 6476-6481},
title = {Strain-phonon cooperation as a necessary ingredient to understand the Jahn-Teller effect in solids},
author = {Fernández Ruiz, Toraya and Sánchez de Movellán Sáiz, Inés and García Lastra, Juan María and Moreno Mas, Miguel and Aramburu-Zabala Higuera, José Antonio and García Fernández, Pablo (físico)},
}