First-principles investigation of half-metallic, optical and thermoelectric properties in CaX₂Se₄ (X = Mn, V) spinels
Abstract
Context: Spinel chalcogenides of the type CaX₂Se₄ (X = Mn, V) represent a class of transition-metal compounds in which magnetic ordering, electronic structure, and lattice dynamics are strongly interrelated, making them attractive for spin-dependent transport and thermoelectric applications. In particular, the coexistence of partially filled transition-metal 3d states and chalcogen p states provides a favorable platform for exchange-driven spin polarization and tunable carrier transport. In this study, a comprehensive first-principles investigation based on density functional theory is carried out to examine the structural stability and magnetic ground state along with the electronic structure elastic response lattice vibrations optical characteristics and thermoelectric behavior of CaMn₂Se₄ and CaV₂Se₄. The calculated negative formation enthalpies together with the absence of imaginary phonon modes confirm both thermodynamic and dynamical stability. Total-energy analysis identifies the ferromagnetic phase as the ground state for both systems. The spin-resolved electronic band structures indicate half-metallic behavior, characterized by a metallic majority-spin channel and minority-spin band gaps of 2.44 eV for CaMn₂Se₄ and 2.05 eV for CaV₂Se₄. The computed elastic constants satisfy the mechanical stability criteria for cubic crystals and indicate a ductile mechanical response. Within the constant relaxation time approximation, n-type transport calculations predict large…
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