Zeitschrift für Physik B Condensed Matter

, Volume 64, Issue 2, pp 119–127 | Cite as

Electronic structure and binding mechanism of Cu2O

  • P. Marksteiner
  • P. Blaha
  • K. Schwarz
Article

Abstract

A self-consistent LAPW band structure calculation of Cu2O is presented. Total and partial densities of states and electron densities were calculated and are used to give an interpretation of chemical bonding. It is found that there are significant deviations from a simple ionic picture due to a depletion of the valence band of Cu-3d electrons leading to a non-spherical charge density around Cu. A critical discussion of theoretical and experimental work on Cu2O is given.

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Copyright information

© Springer-Verlag 1986

Authors and Affiliations

  • P. Marksteiner
    • 1
  • P. Blaha
    • 1
  • K. Schwarz
    • 1
  1. 1.Institut für Technische ElektrochemieTechnische Universität WienViennaAustria

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