Mn3X (X= C, Ge, Pb, Sn) Heusler Alloys: An ab initio study of their structural, electronic and magnetic properties
Shagun Nag1, Ranber Singh2, Ranjan Kumar1
1Department of Physics, Panjab University, Chandigarh
2Department of Physics, S.G.G.S. College, Sector 26, Chandigarh
We investigate the magnetic structure of Mn3X ( X= C, Ge, Sn, Pb) Heusler alloys using the spinpolarized density functional theory as implemented in the Quantum Espresso package. The calculated total magnetization values for X = (C, Ge, Sn, Pb) are 1.06, 7.07, 9.78 and 10.79 Bohr Mageton (μB) per cell . The magnetic moments per site shows that there is an induced magnetization on atom X in each of the alloy. The alloys with X= Ge, Sn, Pb are found to be ferromagnetic while the alloy with X= C is found to be ferrimagnetic in nature. Both majority and minority spin band structures shows the metallic behaviour which predicts that the alloys for all X atoms are metallic in nature. The calculated formation energy is found to be minimum for the alloy Mn 3 Pb which shows that this alloy can be synthesized easily than the others.