Half-metalicity, mechanical, optical, thermodynamic, and thermoelectric properties of full Heusler alloys Co2TiZ (Z = Si; Ge; Sn)

Comprehensive first principles to investigate optoelectronic and transport phenomenon of lead-free double perovskites Ba2AsBO6 (B Nb, Ta) compounds

“…Elastics qualities are important when constructing solids for practical production on behalf of different applications. We computed the Second-order elastic constants (C ij ), such as Young's modulus (Y), Poisson's ratio(v), bulk modulus (B), shear modulus (G), brittleness, ductility, anisotropy, elastic wave propagation, Debye temperature, average velocity, longitudinal and transvers waves [ 54 , 61 ]. Three different elastic constantsC 11 , C 12 , and C 44 are used to quantify the strength of the dimensional structure in the cubic system.…”

“…The equation of PBE + GGA + mBJ is In addition, modified Becke-Johnson (mBJ) exchange approximation was considered to get the more exact electrical and optical characteristics of the materials [ 54 , 55 ]. The FP-LAPW approach splits space into two parts: the interstitial portion as well as un-overlapping muffin tin (MT) spheres.…”

“…We assumed that the band remains identical to chemical potential changes. Additionally, the relaxation duration was energy individual [ 54 , 57 ].…”