Nonlinear Elastic Properties of Superconducting Antiperovskites MNNi_3 (M =Zn, Cd, Mg, Al, Ga, and In) from First Principles

摘要

We present theoretical studies for the third-order elastic constants (TOECs) of superconducting antiperovskites MNNi_3 (M = Zn, Cd, Mg, Al, Ga, and In) using the density functional theory (DFT) and homogeneous deformation method. From the nonlinear least-square fitting, the elastic constants are extracted from a polynomial fit to the calculated strain-energy data. Calculated second-order elastic constants (SOECs) are compared with the previous theoretical calculations, and a very good agreement was found. The nonlinear effects often play an important role when the finite strains are larger than approximately 2.5%. Besides, we have computed the pressure derivatives of SOECs and provided rough estimations for the Gruneisen constants of long-wavelength acoustic modes by using the calculated TOECs.