The spin-polarized computations on the mechanical, structural, electronic, magnetic, transport and optical traits of A2BMoI6 (A = K/Rb; B = Rb/Li) double perovskites for sustainable energy applications
In this paper, we have used the spin-polarized computations to evaluate the physical properties of A2BMoI6 (A=K/Rb; B= Rb/Li). Minimum ground state energy for both compounds is attained via volume optimization curves. Both materials offer thermodynamic and structural stability as verified via tolerance factor and negative formation energies. The computed elastic constants via compliance matrix (Cij=C11, C12, C44) fully support the Born’s stability measures. The mechanical characteristics of K2RbMoI6 show ductility, whereas Rb2LiMoI6 shows brittleness. High melting temperatures are also obtained for K2RbMoI6 and Rb2LiMoI6 which implies strong atomic strength of the atoms with the crystal lattice. The electronic characteristics of K2RbMoI6 and Rb2LiMoI6 in both spin channels demonstrate semiconducting behavior. Both materials tend to absorb more incident radiations in the UV region as revealed through their optical characteristics. Thermoelectric properties of A2BMoI6 (A=K/Rb; B= Rb/Li) revealed a high ZT value for both studied compounds, which infers that these materials are efficient for converting waste heat into electricity.
In this paper, we have used the spin-polarized computations to evaluate the physical properties of A2BMoI6 (A=K/Rb; B= Rb/Li). Minimum ground state energy for both compounds is attained via volume…
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