• Ahuja, R.
• Essaoudi, I.
• Kibbou, M.
• Khossossi, Nabil
• Ainane, A.
• Oubelkacem, A.
• Benhouria, Y.
• Foshi, J.

Abstract

<p>In the present study, the combination of the First-principles density functional theory (DFT) calculations and Monte Carlo (MC) methods are investigated on the structural, magneto-electronic and magneto-caloric properties of the anti-perovskite carbides Mn₃XC with X = Sn, Zn. Firstly, the electronic band structure and total/partial density of state of both Mn₃SnC and Mn₃ZnC are computed and compared to other theoretical and experimental works. Our results reveal that both Mn₃SnC and Mn₃ZnC structures exhibit a metallic behavior and the valence (VB) and conduction (CB) bands overlap considerably. Additionally, the magnetic and magneto-caloric properties including heat capacity (C), the entropy change (ΔS), adiabatic temperature (ΔT) and the refrigerant capacity (RC) were studied under the magnetic field ranging between 0 and 5 T for both anti-perovskites. Our findings suggest that both anti-perovskite carbide (Mn3SnC and Mn3ZnC) can act as an effective substrate for magnetic refrigeration.</p>

Topics

• density
• perovskite
• theory
• carbide
• density functional theory
• band structure
• heat capacity