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

• Publisher: Institute of Physics, Polish Academy of Sciences
• 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

References

• [1] E. Dagotto, Nanoscale Phase Separation and Colossal Magnetoresistance, Springer, Berlin 2002
• [2] C. Zener, Phys. Rev. 82, 403 (1951), doi: 10.1103/PhysRev.82.403
• [3] P.W. Anderson, H. Hasegawa, Phys. Rev. 100, 675 (1955), doi: 10.1103/PhysRev.100.675
• [4] J. Goodenough, Phys. Rev. 100, 564 (1955), doi: 10.1103/PhysRev.100.564
• [5] P.G. de Gennes, Phys. Rev. 118, 141 (1960), doi: 10.1103/PhysRev.118.141
• [6] P.G. de Gennes, J. Friedel, J. Phys. Chem. Solids 41, 71 (1958), doi: 10.1016/0022-3697(58)90196-3
• [7] J. Gutiérrez, A. Peña, J.M. Barandiarán, J.L. Pizarro, T. Hernández, L. Lezama, M. Insausti, T. Rojo, Phys. Rev. B 61, 9028 (2000), doi: 10.1103/PhysRevB.61.9028
• [8] J. Gutiérrez, A. Peña, J.M. Barandiarán, J.L. Pizarro, L. Lezama, M. Insausti, T. Rojo, J. Phys. Condens. Matter 12, 10523 (2000), doi: 10.1088/0953-8984/12/50/313
• [9] A. Peña, J. Gutiérrez, I.G. de Muro, J. Campo, J.M. Barandiarán, T. Rojo, Eur. J. Inorg. Chem. 2006, 3227 (2006), doi: 10.1002/ejic.200600104
• [10] A. Peña, J. Gutiérrez, J. Campo, J.M. Barandiarán, L. Lezama, I.G. de Muro, T. Rojo, Eur. J. Inorg. Chem. 2008, 2569 (2008), doi: 10.1002/ejic.200701173
• [11] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K: An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna 2001
• [12] P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964), doi: 10.1103/PhysRev.136.B864
• [13] W. Kohn, L.J. Sham, Phys. Rev. 140, 1133 (1965), doi: 10.1103/PhysRev.140.A1133
• [14] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), doi: 10.1103/PhysRevLett.77.3865
• [15] J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Phys. Rev. Lett. 100, 136406 (2008), doi: 10.1103/PhysRevLett.100.136406
• [16] S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3 (2008), doi: 10.1103/RevModPhys.80.3
• [17] F. Tran, P. Blaha, K. Schwarz, P. Novák, Phys. Rev. B 74, 155108 (2006), doi: 10.1103/PhysRevB.74.155108
• [18] P.E. Blöchl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994), doi: 10.1103/PhysRevB.49.16223
• [19] G. Gritzner, M. Koppe, K. Kellner, J. Przewoźnik, J. Chmist, A. Kołodziejczyk, K. Krop, Appl. Phys. A 81, 1491 (2005), doi: 10.1007/s00339-005-3285-2
• [20] W. Tokarz, M. Kowalik, R. Zalecki, A. Kołodziejczyk, Acta Phys. Pol. A 121, 1151 (2012) http://przyrbwn.icm.edu.pl/APP/PDF/121/a121z5p48.pdf
• [21] W. Tokarz, M. Kowalik, A. Kołodziejczyk, Acta Phys. Pol. A 121, 876 (2012) http://przyrbwn.icm.edu.pl/APP/PDF/121/a121z4p203.pdf
• [22] J.J. Yeh, I. Lindau, At. Data Nucl. Data Tables 32, 1 (1985), doi: 10.1016/0092-640X(85)90016-6

Identifiers

DOI

10.12693/APhysPolA.127.251