Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

Article

关键词: EQUATION-OF-STATE;    ROCK-SALT PHASE;    RAY-ABSORPTION SPECTROSCOPY;    CINNABAR PHASE;    WURTZITE-TYPE;    GRADIENT APPROXIMATION;    ALUMINUM NITRIDE;    GALLIUM NITRIDE;    TRANSFORMATION;    GAAS;   

DOI  :  10.1103/PhysRevB.97.094111

来源: SCIE

【 摘 要 】

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under-or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

【 授权许可】

Free