Electronic Band Structure and Photoemission States of La2/3Pb1/3MnO3
W. Tokarza, M. Kowalikb,a, R. Zaleckia and A. Kołodziejczyka
aAGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland
bDepartment of Physics, Rzeszów University of Technology, Powstańców Warszawy 6, 35-959 Rzeszów, Poland
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We present the theoretical study of electronic and magnetic properties in a manganese perovskite La2/3Pb1/3MnO3. The calculations were carried out in frame of the first-principles density functional theory with the general gradient approximation using the WIEN 2K package. The P3c1 crystal structure was taken from the detailed X-ray diffraction data for the perovskite. The exact exchange energy was utilized for Mn d electrons. Density of states was determined by the modified tetrahedron method. As a result we get a valence band for the spin up and down density of states with the gap for the latter of 1.85 eV. We noticed that conduction band is mainly dominated by d spin up manganese electrons and Mn (dxz, dyz) states have twice larger contribution than (dx2 - y2, dxy). We attribute this to Mn-O6 octahedral tilting. From the same reason d3 z2 - r2 state has no contribution to the density of states at the Fermi energy (EF). Comparison of total density of states with the ultraviolet photoemission spectroscopy measurements shows similar features especially as far as the lead spectral intensity from the 6s electrons at about - 10 eV is concerned. The calculated total magnetic moment per formula unit is 3.66 μB, the measured one 3.48 μB/f.u.
DOI: 10.12693/APhysPolA.121.1151
PACS numbers: 71.20.-b, 71.55.Ak, 72.80.Ga, 75.47.Lx, 79.60.-i