Accurate Critical Pressures for Structural Phase Transitions of Group IV, III-V, and II-VI Compounds from the SCAN Density Functional*

The structural phase transition of a solid under pressure is a sensitive test of an approximate density functional. We have investigated the performance of the new meta generalized gradient approximation (meta-GGA) SCAN for the structural transitions of group IV, III-V, and III-VI compounds. SCAN performs better than the local density approximation (LDA) and generalized gradient approximation (GGA) PBE, yielding equilibrium pressures in reasonable agreement with experiment. For materials where calculations with computationally expensive methods like the hybrid functional HSE06 and the random phase approximation RPA have been reported, SCAN shows a comparable accuracy, at an acceptable computational cost.