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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See, e.g., Washington, M.A., Genack, A.Z., Cummins, H.Z., Bruce, R.H., Compaan, A., Forman, R.A.: Phys. Rev. B15, 2145 (1977)
Values of ionic radii are given by several authors: Cu+:r=0.96 Å (Pauling, Ahrens), O2−:r=1.32 Å (Goldschmidt),r=1.40 Å (Pauling, Zachariasen) see Pauling, L.: The nature of the chemical bond. New York: Cornell University Press (1960). The sum of the ionic radii of Cu+ and O2− is 2.28 (2.36) Å, the Cu−O, distance in Cu2O is 1.85 Å
Dahl, J.P., Switendick, A.C.: J. Phys. Chem. Solids27, 931 (1966)
Kleinman, L., Mednick, K.: Phys. Rev. B21, 1549 (1980)
Robertson, J.: Phys. Rev. B28, 3378 (1983)
Nagel, S.: J. Phys. Chem. Solids46, 743 (1985)
Koelling, D.D., Arbman, G.O.: J. Phys. F5, 2041 (1975)
Hedin, L., Lundqvist, S.: J. Phys. (France)33, C3-C7 (1972)
Niggli, P.: Z. Krist.57, 253 (1922) Wyckoff, R.W.G.: Crystal structures. Vol. I, p. 331. New York: J. Wiley 1965
Blaha, P., Schwarz, K.: Int. J. Quant. Chem.23, 1535 (1983)
Lehmann, G., Taut, M.: Phys. Status Solidi (b)54, 469 (1972)
Herman, F., Skillman, S.: Atomic structure calculations. Englewood Cliffs N.J.: Prentice Hall 1963
Watson, R.E.: Phys. Rev.111, 1108 (1958)
Wertheim, G.K., Hüfner, S.: Phys. Rev. Lett.28, 1028 (1972)
Benndorf, C., Caus, H., Egbert, B., Seidel, H., Thieme, F.: J. Electron Spectrosc.19, 77 (1980)
Thuler, M.R., Benbow, R.L., Hurych, Z.: Phys. Rev. B26, 669 (1982)
Blaha, P., Schwarz, K., Herzig, P.: Phys. Rev. Lett.54, 1192 (1985)
Krüger, H., Meyer-Berkhout, U.: Z. Phys.132, 171 (1952)
Herzig, P.: Theor. Chim. Acta67, 323 (1985)
Blaha, P., Redinger, J., Schwarz, K.: Phys. Rev. B31, 2316 (1985)
Fischer, K., Eichhorn, K.: Private communication
Restori, R., Schwarzenbach, D.: Acta Cryst. B (in press, 1986)
Redinger, J., Schwarz, K.: Z. Phys. B-Condensed Matter40, 269 (1981)
Hallberg, J., Hanson, R.C.: Phys. Status Solidi42, 305 (1970)
Orgel, L.E.: J. Chem. Soc.1958 4185 (1958)
International Tables for X-ray Crystallography. Vol. IV. Birmingham: Kynoch 1974
Kurki-Suonio, K.: Israel J. Chem.16, 115 (1977)
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Marksteiner, P., Blaha, P. & Schwarz, K. Electronic structure and binding mechanism of Cu2O. Z. Physik B - Condensed Matter 64, 119–127 (1986). https://doi.org/10.1007/BF01303692
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DOI: https://doi.org/10.1007/BF01303692