Molecular Simulations in Materials Science

Ultrahigh-strain ferroelasticity in two-dimensional honeycomb monolayers: from covalent to metallic bonding

“…The ab initio calculations are performed using density functional theory (DFT) [17,18] implemented in the code of Vienna Ab Initio Simulation Package (VASP 5.4) [19]. The generalized-gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) form and the projector augmented wave (PAW) method with a planewave basis set are used [19][20][21][22].…”