Magnetic properties and electronic structure of Mn-Al alloys in the β-Mn structure

In this work, the electronic structure and magnetic properties of the Mn-Al alloys with different Mn and Al concentrations in the beta-Mn-type structure have been theoretically investigated. The structural stability of different types of aluminum and manganese atoms occupations of the 12d and 8c site positions are compared. For the Mn3Al with 5Al in the 12d positions we obtained the most energetically preferable arrangement of Mn and Al ions in this alloy. Further occupation of this type of position by the Al atoms might be responsible for the lower effective magnetic moment estimated from the experimental data. Our theoretical calculations demonstrate the complex character of the magnetic properties and electronic structure of the Mn-Al alloys.