TY - JOUR AU - Berri, S. PY - 2021/12/20 Y2 - 2024/03/28 TI - CsPd0.875Cr0.125I3 Promising Candidate for Thermoelectric Applications JF - Ukrainian Journal of Physics JA - Ukr. J. Phys. VL - 66 IS - 12 SE - Physics of magnetic phenomena and physics of ferroics DO - 10.15407/ujpe66.12.1063 UR - https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2021088 SP - 1063 AB - <p>We study the electronic structure, magnetization, and thermoelectric properties of CsPd<sub>0.875</sub>Cr<sub>0.125</sub>I<sub>3</sub> obtained by doping CsPdI<sub>3</sub> with atoms of the 3d transition metal Cr. By applying the generalized-gradient-approximation (GGA) and the GGA + U one, we found that CsPd<sub>0.875</sub>Cr<sub>0.125</sub>I<sub>3</sub> alloy exhibits a completely metallic characteristic. Changes in the thermoelectric properties of the alloy are determined with the use of the BoltzTrap code. The electronic thermal conductivities (k/т), Seebeck coefficients (S), power factors (PF), and electrical conductivities (q/т) are calculated. The value of the ZT merit factor is near 1 at room temperature, by indicating that CsPd<sub>0.875</sub>Cr<sub>0.125</sub>I<sub>3</sub> is a good candidate for thermoelectric applications at high and low temperatures.</p> ER -