First-Principles Study Of Mn₂Ag-based Heusler Compounds

The electronic density of states (DOS) and the magnetic properties calcu-lations of Mn2AgZ(Z=Al, Ga, In, Ge, Sn and Sb) are implemented by using the full-potential local-orbital minimum-basis band structure scheme (FPLO) with local spin density approximation (LSDA).We have studied the possibility of appearance of half-metallicity in the case of the full-Heusler compounds Mn2AgZ(Z-Al, Ga, In, Ge, Sn and Sb) by first principle calculations.Our calculations indicate that Mn2AgSi and Mn2AgMg alloys are half-metallic ferrimagnetism at the equilibrium lattice parameter. For other com-pounds, a small compression of the lattice constant leads to the emergence of half-metallic properties.We also found that when Z is Al, Ga and In, the compounds turn to half-metallic antiferromagnetism, while when Z is Ge, Sn and Sb. The compounds turen to a ferromagnetic property.Our work suggests experimentalists to grow new half-metallic alloys on suitable substrates to get new candidates for spintronic applications.