Electronic Band Structure of La_{2/3}Pb_{1/3}Mn_{2/3}Fe_{1/3}O_3

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

Abstracts

EN

We present theoretical studies of electric and magnetic properties in manganese perovskite La_{2/3}Pb_{1/3}Mn_{2/3}Fe_{1/3}O_3. 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

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

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 4
• Pages: 876-878

Dates

published

2012-04

Contributors

author

W. Tokarz

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

author

M. Kowalik

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

author

A. Kołodziejczyk

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

References

• 1. E. Dagotto, Nanoscale Phase Separation and Colossal Magnetoresistance, Springer-Verlag, Berlin (2002)
• 2. C. Zener, Phys. Rev. 82, 403 (1951)
• 3. P.W. Anderson , H. Hasegawa, Phys. Rev. 100, 675 (1955)
• 4. J. Goodenough, Phys. Rev. 100, 564 (1955)
• 5. P.G. de Gennes, Phys. Rev. 118, 141 (1960)
• 6. P.G. de Gennes, J. Friedel, J. Phys. Chem. Solids 41, 71 (1958)
• 7. N. Hamada, H. Sawada, K. Terakura, in: Spectroscopy of Mott Insulators and Correlated Metal, Eds. by A. Fujimori, Y. Tokura, Springer-Verlag, Berlin (1995)
• 8. W.E. Pickett, D.J. Singh, Phys. Rev. B 53, 1146 (1996)
• 9. D.J. Singh, Planewaves, Pseudopotentials, and the LAPW Method , Kluwer Academic, Boston (1994)
• 10. A. Kowalczyk, A. Szajek, A. Ślebarski, J. Baszyński, A. Winiarski, JMMM 217, 44 (2000)
• 11. J. Przewoźnik, M. Kowalik, A. Kołodziejczyk, G. Gritzner, Cz. Kapusta, J. All. Comp. 497, 17 (2010)
• 12. M. Kowalik, R. Zalecki, A. Kołodziejczyk, Acta Phys. Polon. A 117, 227 (2010)
• 13. W. Tokarz, M. Kowalik, R. Zalecki, A. Kołodziejczyk, Acta Phys. Polon., submitted to review
• 14. 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)
• 15. P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964)
• 16. W. Kohn, L.J. Sham, Phys. Rev. 140, 1133 (1965)
• 17. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett 77, 3865 (1996)
• 18. S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3 (2008)
• 19. F. Tran, P. Blaha, K. Schwarz, P. Novak, Phys. Rev. B 74, 155108 (2006)
• 20. G. Gritzner, M. Koppe, K. Kellner, J. Przewoźnik, J. Chmist, A. Kołodziejczyk, K. Krop, Appl. Phys. A 81, 1491 (2005)
• 21. R. Yu, D. Singh, H. Krakauer, Phys. Rev. B 43, 6411 (1991)

Identifiers

DOI

10.12693/APhysPolA.121.876