Temperature Dependence of Spin–Phonon Coupling in [VO(acac)<sub>2</sub>]: A Computational and Spectroscopic Study
Andrea Albino, Stefano Benci, Matteo Atzori, Laura Chelazzi, Samuele Ciattini, A. Taschin, Paolo Bartolini, Alessandro Lunghi, Roberto Righini, Renato Torre, Federico Totti, Roberta Sessoli
Abstract
], can change as a function of temperature using terahertz time-domain spectroscopy and density functional theory (DFT) calculations. Powder THz spectra were recorded between 10 and 300 K. The temperature dependence of vibrational frequencies was then accounted for in the periodic DFT calculations using unit-cell parameters measured at two different temperatures and the optimized ones, as usually reported in the literature. In this way, it was possible to calculate the observed THz anharmonic frequency shift with high accuracy. The overall differences in the spin-phonon coupling magnitudes as a function of temperature were also highlighted showing that the computed trends have to be ascribed to the anisotropic variation of cell parameters.