Theoretical investigation of structural, electronic and magnetic properties of Mn – V (N,P,AS,Sb,Bi) compounds

We have performed first principles method to determine structural, electronic and magnetic properties of Mn-V (N, P, As, Sb, Bi) compounds using density functional theory. We have found most stable structure geometry and minimum energy lattice constants with using volume and structure optimization calculation. The exchange and correlation effects are treated using generalized gradient approach based on Perdew et al. We have used modified Becke-Johnson potential to obtain accurate band gap results. From the structural calculation we have found that all compounds formed in various crystal structures. We have calculated the density of states in order to understand some properties of the materials such as the band structure, bonding characters and magnetic behavior. From the electronic band calculation we have found different electronic band structure at different spin directions. Finally, we have also calculated four contribution hyperfine magnetic field properties of Mn-V compounds. We have found that the dominant effect is comes from the fermi contact hyperfine magnetic fields. Some results of MnAs are given below as an example with different (tetra, hex) crystal structure. Keywords: Mn-N, MnP,MnAs,MnSb,MnBi,electronic structural.properties