First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

This study has explored numerous physical properties of CaPd$_3$Ti$_4$O$_{1}$2 (CPTO) and CaPd$_3$V$_4$O$_{12}$ (CPVO) quadruple perovskites employing the density functional theory (DFT) method. The mechanical permanence these two compounds was observed by Born stability criteria as well. band structure CPTO reveals a 0.88 0.46 eV direct narrow gap while using GGA-mBJ GGA-PBE potentials, respectively, which is an indication its fascinating semiconducting nature. calculated partial states indicates strong hybridization between Pd-4d O-2p orbital electrons for CPTO, whereas V-3d-O-2p CPVO. chemical bonding nature electronic charge distribution graph coexistence covalent O-V/Pd bonds, ionic O-Ti/Ca well metallic Ti/V-Ti/V both compounds. Fermi surface CPVO ensures kind hole electron faces simultaneously, indicating multifarious characteristic. prediction static real dielectric function (optical property) at zero energy implies promising photoconductivity absorption coefficient CPBO display good qualitative compliance with consequences computations. thermodynamic manifest thermodynamical CPBO, phonon dispersions exhibit stable dispersion in contrast to slightly unstable CPTO. predicted Debye temperature ($\theta_D$) been utilized correlate topical features including thermoelectric behaviors. studied transport yielded Seebeck (186 V/K), power factor (11.9 Wcm$^{-1}$K$^{-2}$), figure merit (ZT) value about 0.8 800 K, that this material could be candidate applications.