Prediction study of magnetic stability, structural and electronic properties of Heusler compounds Mn2PtZ (Z = V, Co): DFT+U+TB-mBJ calculation

In this work, first-principles calculations were utilised to study the structural, magnetic and electronic properties of Mn 2 PtZ (Z = V, Co) based on density functional theory (DFT). These compounds are predicted to be more stable in the Cu 2 MnAl structure and the FM ground state is energetically favourable, with magnetic moments of 4.93 and 9.04 μ B / f.u. for Mn 2 PtV and Mn 2 PtCo compounds, respectively. Additionally, the computed total magnetic moments of both compounds agree well with the Slater–Pauling rule, M T = N V - 24, and the main contribution in these magnetic moments emanates from Mn atoms for both materials. Through the results on the spin-polarised electronic properties (band structures and densities of states), it is found that both alloys reveal a complete half-metallic (HM) character with a half-metallic gap using GGA + U + TB-mBJ approximation.