First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor material

The impact of Ni and Zn doping on the thermal durability and thermoelectric variables of pristine CuSe nanoparticles

“…61 The computations are carried out after attaining energy and atom force convergence criteria of 0.001 eV Å −1 and 10 5 eV, respectively, for both lattice parameters and atom locations. 62…”