Analysis of Electronic, Dynamic and Elastic Properties of The Half-Heusler MgScB Crystal Using Density Functional Theory

Kale Aydın E., Kilit Doğan E., Erden Gülebağlan S.

Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.42, sa.2, ss.411-423, 2026 (Hakemli Dergi)

Özet

The electronic, dynamic, and elastic properties of the MgScB half-Heusler crystal are investigated using density functional theory (DFT) calculations as executed in the Quantum Espresso computational suite. An analysis was performed on a cubic MgScB half-Heusler crystal using the generalized gradient approach (GGA). According to the results obtained, the band gap of 0.16 eV was found for the half-Heusler MgScB crystal, and based on this finding, it was concluded that the MgScB crystal exhibited semiconductor properties. The dynamic properties were also predicted using linear response density functional perturbation theory. The half-Heusler MgScB crystal exhibits dynamically stable behavior. To determine the elastic properties of the half Heusler MgScB crystal, the elastic stiffness constants and some important elastic constants were calculated. It was concluded that the crystal showed brittle properties.