• Electronic structure, thermoelectric, mechanical and phonon properties of full-Heusler alloy (Fe$_2$CrSb): a first-principles study

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/044/0221

• # Keywords

DFT study; full Heuslers; half-metallicity; electronic and magnetic properties; thermoelectric properties; dynamical and thermo-mechanical stability.

• # Abstract

We hereby discuss the structural stability of Fe$_2$CrSb via energetic considerations, phonon dynamics and mechanical aspects. Later, the electronic, magnetic and thermoelectric properties are discussed in order to reach out the possible explanations of the observed half-metallic bandgap and other physical properties. Phonon dispersion of Fe$_2$CrSb with positive-only frequencies accompanied by the observed elastic parameters indicate the dynamic stability and mechaneablity of this alloy. The relaxed and optimized structural calculations predict the ferromagnetic Cu$_2$MnAl-type L$_{21}$ phase as the stable one. This compound has a half-metallic ferromagnetic character with an integer magnetic moment of 3 ${\mu}$B, which is in good agreement with the Slater–Pauling (SP) rule. Finally, we have pronounced the thermoelectric performance against the temperature range of 50–800 K using Boltzman transport theory. The room temperature Figure of merit (0.54) reaches to maximum of 0.67 at 800 K, indicating that Fe$_2$CrSb can work at low as well as high temperature thermoelectric devices operations.

• # Author Affiliations

1. Laboratory of Technology and Solid’s Properties, Abdelhamid Ibn Badis University, 27000 Mostaganem, Algeria
2. Department of Physics, National Taiwan University, Taipei 10617, Taiwan
3. Department of Mechanical Engineering, University of Sargodha, Sargodha, Pakistan
4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

• # Bulletin of Materials Science

Volume 45, 2022
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020