Electronic Band Structures of La_{2/3}Pb_{1/3}Mn_{2/3}(Fe,Co,Ni)_{1/3}O_{3}

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

Abstracts

EN

We present calculations of the electronic band structures of La_{2/3}Pb_{1/3}Mn_{2/3}(Fe,Co,Ni)_{1/3}O_{3} 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.

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

• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 2
• Pages: 251-253

Dates

published

2015-02

Contributors

author

M. Kowalik

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

author

W. Tokarz

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

author

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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Identifiers

DOI

10.12693/APhysPolA.127.251