Electronic Band Structures of La2/3Pb1/3Mn2/3(Fe,Co,Ni)1/3O3
M. Kowalik, W. Tokarz and A. Kołodziejczyk
Department of Solid State Physics, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków, Poland
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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 general 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.

DOI: 10.12693/APhysPolA.127.251
PACS numbers: 71.20.-b, 71.55.Ak, 72.80.Ga, 75.47.Lx, 79.60.-i