Journal
JOURNAL OF CRYSTAL GROWTH
Volume 583, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.jcrysgro.2022.126556
Keywords
A1; DFT; B1; Half-Heusler alloy; Half-metals; Phonon properties; Elastic constants
Funding
- [GCCO/URF-Award/DV/TP/2021/355]
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In this study, the structural, electronic and magnetic properties of CrZSi (Z = Sc, Ti) alloys were investigated using DFT. It was found that CrTiSi exhibits half-metallicity and follows the Slater-Pauling rule. Additionally, the compounds were found to have a ductile nature.
The structural, electronic and magnetic properties of the half-Heusler alloys CrZSi (Z = Sc, Ti) were studied using Density Functional Theory (DFT) based on pseudopotential method to explore the Cr-based ferromagnetic halfmetallic alloys. The effect of substitution of scandium and titanium in Slater-Pauling behaviour, half-metallicity and mechanical properties were studied to understand the role of low valent transition element in half-Heusler compound. CrTiSi shows half-metallicity with an indirect bandgap of the value 0.765 eV. The robustness of halfmetallic behaviour at different hydrostatic pressures were calculated. CrTiSi obeys Slater-Pauling rule and has integer magnetic moment of 4 mu B. The mechanical properties were studied for both CrScSi and CrTiSi compounds to obtain elastic constants and moduli. The present work reveals the ductile nature of the compounds as their B/G ratio is >1.75 with positive Cauchy pressure. Further, phonon calculation with absence of negative frequencies determines the dynamical stability of the compound.
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