Electronic Band Structure and Photoemission States of La_{2/3}Pb_{1/3}MnO_3

• Authors: W. Tokarz , M. Kowalik , R. Zalecki , A. Kołodziejczyk
• Languages of publication: EN

Abstracts

EN

We present the theoretical study of electronic and magnetic properties in a manganese perovskite La_{2/3}Pb_{1/3}MnO_3. 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 (d_{xz}, d_{yz}) states have twice larger contribution than (d_{x^2 - y^2}, d_{xy}). We attribute this to Mn-O_6 octahedral tilting. From the same reason d_{3z^2 - r^2} state has no contribution to the density of states at the Fermi energy (E_{F}). 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 μ_{B}, the measured one 3.48 μ_{B}/f.u.

Keywords

EN

71.20.-b; 71.55.Ak; 72.80.Ga; 75.47.Lx; 79.60.-i

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 71.55.Ak: Metals, semimetals, and alloys
• 79.60.-i: Photoemission and photoelectron spectra(for photoelectron spectroscopy, see 87.64.ks in biological physics; 82.80.Pv in chemical analysis)
• 72.80.Ga: Transition-metal compounds
• 75.47.Lx: Magnetic oxides

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 5-6
• Pages: 1151-1153

Dates

published

2012-05

Contributors

author

W. Tokarz

• AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland

author

M. Kowalik

• Department of Physics, Rzeszów University of Technology, Powstańców Warszawy 6, 35-959 Rzeszów, Poland

author

R. Zalecki

• AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland

author

A. Kołodziejczyk

• AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland

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Identifiers

DOI

10.12693/APhysPolA.121.1151