Akademik Veri Yönetim Sistemi
JOM, 2025 (SCI-Expanded, Scopus)
Heusler alloys can be used in high-temperature structural applications and thermoelectric (TE) materials. Research shows that nonmagnetic half-Heusler (HH) alloys exhibit high TE performance, opening new industrial applications. We used DFT and Boltzmann transport theory to calculate the structural, electrical, optical, and thermoelectric properties of the half-Heusler compound LiYB. This work provides a theoretical basis for understanding the effects at 0 and 50 GPa. Simultaneously, the volume and the normalized lattice parameter exhibited an inverse relationship, decreasing with increasing pressure. Additionally, the Born stability criterion was satisfied, confirming the stability of LiYB. The elastic constants at zero pressure and their pressure-dependent values show a positive trend up to 50 GPa. A detailed analysis of the band structure at 0 GPa reveals that LiYB is a direct-band-gap semiconductor, a finding particularly relevant to this research. The thermoelectric figure of merit for LiYB was evaluated by calculating the Seebeck coefficient and lattice thermal conductivity using first-principles methods. Electron transport contribution was estimated using the Constant Relaxation Time Approximation (CRTA). Furthermore, the thermoelectric properties were examined under various pressures, and pressure-tunable support systems were investigated. This study provides a framework for understanding how the optoelectronic and transport properties of cubic LiYB can be modulated by external pressure.