Structural, electronic and magnetic properties of the Half-Heusler alloy CrZSi (Z = Sc, Ti)

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.

Automated summary

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.