Pressure-induced phase transition in Co-intercalated TaS₂ through first-principles calculations

In this study, we examine the electronic, magnetic, and structural properties for Co_1/3TaS₂ under isotropic pressure. Using density functional theory, we examine the electronic band structure and structural parameters, employing spin-polarized generalized gradient approximation (SGGA) within the PBE exchange-correlation functional, with a 6x6x3 k-point sampling, for pressures ranging from 0 GPa to 20 GPa. We find that the system exhibits a phase transition at approximately 8 GPa, which correlates with a shift and suppression of the magnetic moment. Additionally, we compare our predictions to complementary high-pressure measurements.