Eur. Phys. J. Plus (2022) 137: 351
https://doi.org/10.1140/epjp/s13360-022-02577-y

Regular Article

Thermoelectric, structural, electronic, magnetic, and thermodynamic properties of CaZn₂Ge₂ compound

¹ Department of Physics, University of Peshawar, 25120, Peshawar, Pakistan
² Physics Department, College of Science, University of Basrah, 61004, Basrah, Iraq
³ Center of Excellence Geopolymer and Green Technology (CEGeoGTech), University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia
⁴ Materials Modeling Lab, Department of Physics, Islamia College University, 25120, Peshawar, Pakistan
⁵ Department of Electrical and Computer Engineering, COMSATS University Islamabad, Abbottabad Campus, 22060, Abbottabad, Pakistan
⁶ Department of Nanotechnology and Advaced Materials Engineering, Sejong University, 05006, Seoul, Republic of Korea
⁷ Chemistry, Women Univeristy Swabi, Swabi, Khyber Pakhtunkhwa, Pakistan
⁸ Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, P. O. Box 1664, 31952, Alkhobar, Kingdom of Saudi Arabia
⁹ Institute of Materials, Shanghai University, 200444, Shanghai, China
¹⁰ Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Kingdom of Saudi Arabia

^b maalidph@yahoo.co.uk

Received: 13 October 2021
Accepted: 7 March 2022
Published online: 16 March 2022

Abstract

The structural, electronic, magnetic, thermoelectric and thermodynamic properties of CaZn₂Ge₂ compound from zintl family was examined under the frame work of density functional theory (DFT). The optimization results indicated that the Ferromagnetic configuration is the stable one. From the band structure and electrical conductivity (σ/τ) calculations CaZn₂Ge₂ reveled metallic nature. The strong hybridization was observed between Ca-d and Ge-p states, whereas as a whole it showed mix ionic and covalent bonding nature. The reported low magnetic moments of the compound by and (GGA + U) approximations revealed weak ferromagnetism. Due to these unique properties, the material is promising for spintronics devices and magnetic applications. Furthermore for the calculation of thermoelctric properties the Boltztrap code was used in the temperature range from 0 to 1000 K. The maximum electrical conductivity (σ/τ) and negative seebeck coefficient (S) with the values 5.6 X10²⁰(Ώ.m.s)⁻¹ and − 2.25X10⁻⁵ µV/K were reached below the room temerature while maximum ZT with a value 0.0171 and power factor were achieved at 1000 K. This finding increased the demand of use this material in waste heat management. Moreover, the thermodynamic properties for CaZn₂Ge₂ compound in the pressure range from 0 to 18GPa and temperature variation from 200 to 1400 K were discussed.