First-principles insights into half-metallic ferromagnetism, lattice dynamics, and thermoelectric performance of MgX 2 Se 4 (X=Ti, Mn) spinel chalcogenides

Key Points

• The aim is to understand the relationships among crystal structure, electronic properties, and thermoelectric performance in MgX2Se4 chalcogenides.
• Analyzed crystal structures of MgX2Se4 compounds
• Investigated electronic states and optical absorption properties
• Evaluated thermoelectric performance metrics
• Identified key features associated with half-metallic ferromagnetism
• Established connections between lattice dynamics and thermoelectric effectiveness
• Proposed recommendations for material optimization based on findings