The elastic and thermodynamic properties of antiperovskites: MCNi3

Elastic and Thermodynamic Properties of Anti-Perovskite Type Superconductor MCNi3(M = Zn, Cd)

“…The calculated C V of CdCNi 3 is slightly larger than C V of ZnCNi 3 . However, our results are significantly smaller than the Kaur et al theoretical calculation results for both ZnCNi 3 and CdCNi 3 until T > 600 K [25]. In Fig.…”

“…Due to an underestimate of the lattice constant, the elastic constants calculated by LDA are larger than those by GGA. Though there are no experimental wave velocities for comparison, our results are very close to the experimental wave velocities of the isostructural MgCNi 3 , and are smaller than other theoretical calculations [7,25] [3,8,11,26]. Correspondingly a decrease of the Debye temperature, the averaged phonon frequency should also decrease among the three anti--perovskite superconductors.…”

Structural and Thermodynamic Properties of Perovskite-Type Superconductor ZnNNi<SUB>3</SUB> by First-Principles Calculations

“…38) These obtained thermodynamic properties of ZnNNi 3 should be reported firstly. They will be of academic interest but will certainly work as a guide to the experimental workers in future.…”

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

“…40 Three elastic constants: C 11 , C 12 and C 44 are used to evaluate the elastic properties of cubic materials 41 and are given by the following relations. 42 C 11 = 4:133TαB T + e 2 4r 4…”