Electronic Band Structures of La2/3Pb1/3Mn2/3(Fe,Co,Ni)1/3O3

We present calculations of the electronic band structures of La2/3Pb1/3Mn2/3(Fe,Co,Ni)1/3O3 colossal magneto-resistance manganites. The calculations are based on first-principles density functional theory with gen-eral gradient approximation GGA+U using WIEN2k package. The calculations show that electronic structures of these compounds consist mainly of Mn 3d, O 2p, and (Fe,Co,Ni) 3d states, which are hybridized over whole valence bands. Substitution Mn ion by Fe, Co, or Ni ions reduces the Mn and O contributions to the valence bands and weakens the double exchange interaction. The results are in good agreement with available experimental data