Quantum spin fluctuations and hydrogen bond network in the antiferromagnetic natural mineral henmilite

Breathing pyrochlore magnet CuGaCr$_{4}$S$_{8}$: Magnetic, thermodynamic, and dielectric properties

“…In our DFT energy mapping [42][43][44], we worked with the full potential local orbital basis set [45] and generalized gradient approximation (GGA) type exchange and correlation functional [46]. Strong electronic correlations on Cr 3d orbitals were treated with DFT+U corrections [47] where we varied the onsite correlation strength U and fix the Hund's rule coupling to J H = 0.72 eV [48].…”