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Density Matrices and Density Functionals pp 693–705Cite as

Measured Electron Densities and Band Structure Calculations

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Abstract

High-quality crystallographic measurements are becomming available for a number of materials, and these measurements, when corrected for thermal vibrations, anomalous scattering and multiple scattering, can give a good picture of the density distribution. By supplementing crystallographic measurements with data from atomic Hartree-Fock calculations, the Fourier coefficients of the Coulomb and Slater potentials in the crystal can be constructed, and these can be made the starting point for band structure calculations. Similarly, in magnetic crystals, polarized neutron diffraction data can provide a good picture of the current density distribution, and this information can also be used as a starting point for band structure calculations. General methods will be presented for the construction of potentials, starting with crystallographic data.

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References

  1. P. Becker, Editor, Electron and Magnetization Densities in Crystals, Plenum, New York, (1980).

    Google Scholar 

  2. E.N. Maslen, Acta Cryst. B24, 1172 (1968).

    Article  CAS  Google Scholar 

  3. P. Coppens and A. Vos, Acta Cryst. B27, 146 (1971)

    Article  Google Scholar 

  4. F.L. Hirshfield, Acta Cryst. A32, 239 (1976).

    Google Scholar 

  5. R.F. Stewart, J. Chem. Phys. 53, 205 (1970).

    Article  CAS  Google Scholar 

  6. P.J.E. Aldred and M. Hart, Proc. Roy. Soc. (London) A332, 223 (1973).

    Article  CAS  Google Scholar 

  7. P. Becker, Phys. Scr. 15, 119 (1977).

    Article  CAS  Google Scholar 

  8. P. Coppins and M.B. Hall, Editors, Electron Distributions and the Chemical Bond, Plenum, New York (1982).

    Google Scholar 

  9. J. Avery, Int. J. Quantum Chem. 16, 1265 (1979).

    Article  CAS  Google Scholar 

  10. J. Avery and E. Berg, Int. J. Quantum Chem. 16, 1279 (1979).

    Article  CAS  Google Scholar 

  11. J. Avery, Int. J. Quantum Chem. Symp. 13, 403 (1979).

    CAS  Google Scholar 

  12. J. Avery and P.-J. Ørmen, Int. J. Quantum Chem. 18, 953 (1980).

    Article  CAS  Google Scholar 

  13. J. Avery and P.-J. Ørmen, Int. J. Quantum Chem. Symp. 14, 629 (1980).

    CAS  Google Scholar 

  14. J. Avery, P.-J. Ørmen and I. Chatterjee, Int. J. Quantum Chem. 21, 515 (1982).

    Article  CAS  Google Scholar 

  15. J. Avery and P.-J. Ørmen, Int. J. Quantum Chem. Symp. 15, 477 (1981).

    CAS  Google Scholar 

  16. J. Avery and P.-J. Ørmen, Acta Cryst. A35, 849 (1979).

    Google Scholar 

  17. J.C. Slater, Phys. Rev. 81, 385 (1951).

    Article  CAS  Google Scholar 

  18. E.J. Behrends, D.E. Ellis and P. Ros, Theor. Chem. Acta 27, 339 (1972).

    Article  Google Scholar 

  19. O. Gunnarson and P. Johansen, Int. J. Quantum Chem. 10, 307 (1976).

    Article  Google Scholar 

  20. J.P. Dahl and J. Avery, Editors, Local Density Approximations in Quantum Chemistry and Solid State Physics, Plenum, New York (1984).

    Google Scholar 

  21. J.C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, The Self-Consistent Field for Molecules and Solids, McGraw-Hill (1974).

    Google Scholar 

  22. E. Clementi, Tables of Atomic Functions, Supplement to IBM J. Res. and Dev. 9, 2 (1965).

    CAS  Google Scholar 

  23. D.T. Cromer and J.B. Mann, Acta Cryst. A24, 321 (1968).

    Google Scholar 

  24. R.F. Stewart, Acta Cryst. A31, S218 (1975); A32, 182 (1976); A33, 33 (1977); A34, S27 (1978).

    Google Scholar 

  25. R.F. Stewart, Chem. Phys. Letters, 65, 335 (1979).

    Article  CAS  Google Scholar 

  26. R.F. Stewart, J. Bentley and B. Goodman, J. Chem. Phys. 63, 3031 (1975).

    Article  CAS  Google Scholar 

  27. R.F. Stewart, God. Jugosl. cent, kristalog. 17, 1 (1982).

    Google Scholar 

  28. L.J. Massa and W.L. Clinton, Trans. Am. Cryst. Assn. 8, 149 (1972).

    Google Scholar 

  29. W.L. Clinton and L.J. Massa, Phys. Rev. Letters 29, 1363 (1972).

    Article  CAS  Google Scholar 

  30. C.A. Frishberg and L.J. Massa, Int. J. Quantum Chem. 18, 801 (1978).

    Article  Google Scholar 

  31. C. Frishberg and L.J. Massa, Phys. Rev. B24, 7018 (1981).

    Google Scholar 

  32. C. Frishberg and L.J. Massa, Acta Cryst. A38, 93 (1982).

    CAS  Google Scholar 

  33. B.T.M. Willis and A.W. Pryor, Thermal Vibrations in Crystals, Cambridge University Press (1975).

    Google Scholar 

  34. J. Avery, P. Sommer-Larsen and M. Grodzicki, Measured Electron Density Distributions in Crystals as a Basis for Band Structure Calculations, Reference 20, page 733.

    Google Scholar 

  35. J. Avery and K.J. Watson, Acta Cryst. A33, 679 (1977).

    CAS  Google Scholar 

  36. J. Avery, Acta Cryst. A34, 582 (1978).

    CAS  Google Scholar 

  37. C. Kittel, Introduction to Solid State Physics, Second Edition, Wiley, New York (1956).

    Google Scholar 

  38. C.G. Schull et. al., Phys. Rev. 83, 333 (1951).

    Article  Google Scholar 

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Author information

Authors and Affiliations

  1. Department of Physical Chemistry, H.C. Ørsted Institute University of Copenhagen, DK-2100, Denmark

    John Avery & Peter Sommer-Larsen

Authors
  1. John Avery
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  2. Peter Sommer-Larsen
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Editor information

Editors and Affiliations

  1. Queen’s University, Kingston, Canada

    Robert Erdahl  & Vadene H. Smith Jr.  & 

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© 1987 D. Reidel Publishing Company

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Avery, J., Sommer-Larsen, P. (1987). Measured Electron Densities and Band Structure Calculations. In: Erdahl, R., Smith, V.H. (eds) Density Matrices and Density Functionals. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3855-7_38

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  • DOI: https://doi.org/10.1007/978-94-009-3855-7_38

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8214-3

  • Online ISBN: 978-94-009-3855-7

  • eBook Packages: Springer Book Archive

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