Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single- and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under stress can be related to the anomalous thermal expansion via a simple model based in classical …