First-principles investigation into the effect of pressure on structural, electronic, elastic, elastic anisotropy, thermoelectric and thermodynamic properties of CaMgSi

摘要: Abstract In this work, the structure, electronic, elastic, elastic anisotropy, thermoelectric, and thermodynamic properties of CaMgSi under pressure are calculated via first-principles methods. The optimized structure lattice parameters in agreement with previously published experimental results, indicating methods used work feasible reliable. results show that values bulk modulus, B, Young’s E, shear G, increase overall, while G Y decrease special regimes from 20 to 24 GPa. Analyses Poisson’s ratio, v, Pugh’s modulus B/G, imply is prone change brittle ductile increasing pressure. transition brittleness ductility occurs at a 16 GPa. value Hv decreases although it increases over ranges 16–20 GPa 24–28 GPa. Universal anisotropy pressures 4 24 GPa, 0–4 Moreover, variation for E larger compared B. addition, electrical conductivity electronic thermal based on total density states CaMgSi. heat capacity pressure, reduction conductivity, which beneficial thermoelectric performance, especially 8 Meanwhile, structural stability can be enhanced higher pressures, crystalline becomes weaker investigation presented offers comprehensive understanding effects mechanical, CaMgSi, provide guidance further theoretical practical applications.