Structural, electronic and magnetic properties of nanolayer and bulk of MnCo 2Si and MnFeCoSi compounds

Abstract

In the present work we have investigated the structural, electronic and magnetic properties of MnCo 2Si and MnFeCoSi in bulk and nanolayer using density functional theory. The total energies as a function of volume are calculated and thereby the bulk modulus and their pressure derivatives are determined. The effect of atoms at the surface of these nanolayers has been analyzed using the calculated total and partial electron density of states in its ferromagnetic phase. The spin-polarized density of states show that both bulk MnCo 2Si and MnFeCoSi present a halfmetallicity, which is lost at their nanolayer surfaces. Furthermore, the effects of pressure on the magnetic moment of these compounds in its bulk form are investigated. © Springer Science+Business Media, LLC 2010.