PL EN


Preferences help
enabled [disable] Abstract
Number of results
2012 | 121 | 5-6 | 1151-1153
Article title

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

Content
Title variants
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
Contributors
author
  • AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland
author
  • Department of Physics, Rzeszów University of Technology, Powstańców Warszawy 6, 35-959 Rzeszów, Poland
author
  • AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 30-059 Cracow, Poland
  • AGH University of Science and Technology, Department of Solid State Physics, al. A. Mickiewicza 30, 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. A. Fujimori, Y. Tokura, Springer-Verlag, Berlin 1995, p. 95
  • 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. Slebarski, J. Baszynski, A. Winiarski, J. Magn. Magn. Mater. 217, 44 (2000)
  • 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)
  • 13. W. Kohn, L.J. Sham, Phys. Rev. 140, 1133 (1965)
  • 14. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
  • 15. J.C. Slater, Phys. Rev. 51, 195 (1937)
  • 16. F. Tran, P. Blaha, K. Schwarz, P. Novak, Phys. Rev. B 74, 155108 (2006)
  • 17. G. Gritzner, M. Koppe, K. Kellner, J. Przewoźnik, J. Chmist, A. Kołodziejczyk, K. Krop, Appl. Phys. A 81, 1491 (2005)
  • 18. R. Yu, D. Singh, H. Krakauer, Phys. Rev. B 43, 6411 (1991)
  • 19. P.W. Atkins, R. Friedman, Molecular Quantum Mechanics, 3rd ed., Oxford University Press, Oxford 1996
  • 20. M. Kowalik, R. Zalecki, A. Kołodziejczyk, Acta Phys. Pol. A 117, 277 (2010)
  • 21. J.J. Yeh, I. Lindau, At. Data Nucl. Data Tables 32, 1 (1985)
  • 22. J. Przewoźnik, M. Kowalik, A. Kołodziejczyk, G. Gritzner, Cz. Kapusta, J. Alloys Comp. 497, 17 (2010)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv121n5-6p48kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.