Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of Li${}_x$ZrNCl

Betül Pamuk, Jacopo Baima, Roberto Dovesi +2

We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, ${\chi }_s$, and the intervalley electron-phonon coupling in Li${}_x$ZrN…