EXPLORING THE ELECTRONIC MAGNETIC OPTICAL AND THERMOELECTRIC

The study investigates the structural magnetic electronic optical and thermoelectric properties of MST (half-semi metallic) compound under strain engineering. Experimentally MST is metallic nature with zero gap low thermal conductivity and minute thermoelectric efficiency (ZT ~ 0.01 at 300K). By applying biaxial strain (tensile and compressive) the gap increased showing a shift from -4% to +15% with SCF and -3% to +10% with GGA and GGA + TB-mBJ methods. At 4% tensile strain MST exhibited half-semi metallic behavior with a significant gap (1.24 eV) at a high-symmetry point. Hybrid + SOC calculations showed enhanced thermoelectric performance with ZT reaching 0.716 for p-type and 0.723 for n-type suggesting MST potential for thermoelectric applications.