van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we …