TY - JOUR
T1 - Carbides-anti-perovskites Mn3(Sn, Zn)C
T2 - Potential candidates for an application in magnetic refrigeration
AU - Benhouria, Y.
AU - Kibbou, M.
AU - Khossossi, N.
AU - Foshi, J.
AU - Essaoudi, I.
AU - Oubelkacem, A.
AU - Ainane, A.
AU - Ahuja, R.
PY - 2020
Y1 - 2020
N2 - 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.
AB - 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.
KW - Anti-perovskite
KW - First principle calculations
KW - Magneto-caloric effect
KW - Monte Carlo
KW - Ternary carbides
UR - http://www.scopus.com/inward/record.url?scp=85087105241&partnerID=8YFLogxK
U2 - 10.1016/j.physe.2020.114317
DO - 10.1016/j.physe.2020.114317
M3 - Article
AN - SCOPUS:85087105241
SN - 1386-9477
VL - 124
JO - Physica E: Low-Dimensional Systems and Nanostructures
JF - Physica E: Low-Dimensional Systems and Nanostructures
M1 - 114317
ER -