ACTA

Electronic Band Structure of La_2/3Pb_1/3Mn_2/3Fe_1/3O₃

W. Tokarz^a, M. Kowalik^b,a, A. Kołodziejczyk^a
^a AGH University of Science and Technology, Department of Solid State Physics, 30, Mickiewicza Str, 30-059 Cracow, Poland
^b Department of Physics, Rzeszów University of Technology, 6, Powstańców Warszawy Str, 35-959 Rzeszów, Poland

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We present theoretical studies of electric and magnetic properties in manganese perovskite La_2/3Pb_1/3Mn_2/3Fe_1/3O₃. The calculations were carried out by means of the first-principles density functional theory (DFT) with general gradient approximation GGA+U using Wien2K package. The P-3c1 crystal structure was chosen from the detailed X-ray diffraction data for the perovskite. For Mn and Fe d electrons exact exchange energy was utilized. Different orientation of magnetic moments on Mn and Fe atoms was considered. The computed density of states display band gap for both spin orientations in accord with our previous work, indicating that this compound should show an insulating ground state

DOI: 10.12693/APhysPolA.121.876
PACS numbers: 71.20.-b, 71.55.Ak, 72.80.Ga, 75.47.lx, 79.60.-i