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Chemical Bonding of Solids

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Full-Potential Electronic Structure Method

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 167))

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Abstract

In this chapter an analysis of chemical binding of materials is made, introducing concepts like the crystal orbital overlap population. Numerical examples of equilibrium volume of the transition metals, lanthanides and actinides are presented. Calculated equilibrium volumes of refractory materials are compared to experimental values. The cohesive energy is defined, and calculations are compared to experiment for the lanthanides. The structural stability of sp-bonded metals, transition metals, and actinides is discussed. In addition calculations of mixed valent materials, using the Kimbal–Falicov model are described. The chapter ends with a description of calculations of elastic constants of materials. For all calculations a comment on convergence of different computational parameters is made.

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References

  1. R. Ahuja, O. Eriksson, J.M. Wills, B. Johansson, Phys. Rev. Lett. 75, 3473 (1995)

    Article  ADS  Google Scholar 

  2. R. Ahuja, O. Eriksson, J.M. Wills, B. Johansson, Phys. Rev. B 53, 3072 (1996)

    Article  ADS  Google Scholar 

  3. R. Ahuja, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 48, 16269 (1993)

    Article  ADS  Google Scholar 

  4. S. Arapan, H.-K. Mao, R. Ahuja, PNAS 105, 20627 (2008)

    Article  ADS  Google Scholar 

  5. R. Armiento, A.E. Mattsson, Phys. Rev. B 72, 85108 (2005)

    Article  ADS  Google Scholar 

  6. G.N. Chestnut, Y.K. Vohra, Phys. Rev. Lett. 82, 1712 (1999)

    Article  ADS  Google Scholar 

  7. M. Colarieti-Tosti, M.I. Katsnelson, S. Simak, R. Ahuja, B. Johansson, O. Eriksson, Phys. Rev. Lett. 93, 96403 (2004)

    Article  ADS  Google Scholar 

  8. A. Delin, L. Fast, O. Eriksson, B. Johansson, J. Alloys Compd. 275–277, 472 (1998)

    Article  Google Scholar 

  9. A. Delin, L. Fast, B. Johansson, O. Eriksson, J.M. Wills, Phys. Rev. Lett. 79, 4637 (1997)

    Article  ADS  Google Scholar 

  10. A. Delin, L. Fast, B. Johansson, O. Eriksson, J.M. Wills, Phys. Rev. B 58, 4345 (1998)

    Article  ADS  Google Scholar 

  11. R. Dronsowski, P. Bl¨ochl, J. Phys. Chem. 97, 8617 (1993)

    Article  Google Scholar 

  12. O. Eriksson, D.J. Becker, J.M. Wills, S. Balatsky, J. Alloys Compd. 287, 1 (1999)

    Article  Google Scholar 

  13. O. Eriksson, J.M. Wills, P. S¨oderlind, Phys. Rev. B 45, 12588 (1992)

    Article  ADS  Google Scholar 

  14. L. Fast, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 51, 17431 (1995)

    Article  ADS  Google Scholar 

  15. C.E.T. Goncalves da Silva, L.M. Falicov, J. Phys. C 5, 906 (1972)

    Article  ADS  Google Scholar 

  16. A. Grechnev, R. Ahuja, O. Eriksson, J. Phys. Cond. Matt. 15, 7751 (2003)

    Article  ADS  Google Scholar 

  17. W.A. Harrison, Electronic Structure and the Properties of Solids (Freeman, San Francisco, CA, 1980)

    Google Scholar 

  18. T. Hughbanks, R. Hoffmann, J. Am. Chem. Soc. 105, 3528 (1983)

    Article  Google Scholar 

  19. V.Yu. Irkhin, M.I. Katsnelson, J. Phys. C 17, 699 (1984)

    Article  ADS  Google Scholar 

  20. V.Yu. Irkhin, M.I. Katsnelson, Sov. Phys. JETP 63, 631 (1986)

    Google Scholar 

  21. B. Johansson, A. Rosengren, Phys. Rev. B 11, 1367 (1975)

    Article  ADS  Google Scholar 

  22. V. Kanchana, G. Vaitheeswaran, M. Alouani, A. Delin, Phys. Rev. B 75, 220404 (2007)

    Article  ADS  Google Scholar 

  23. J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, Nature 410, 63 (2001)

    Article  ADS  Google Scholar 

  24. L. Nordstr¨om, J.M. Wills, P.H. Andersson, P. S¨oderlind, O. Eriksson, Phys. Rev. B 63, 35103 (2000)

    Article  Google Scholar 

  25. H. Olijnyk, W.B. Holzapfel, Phys. Lett. 100A, 191 (1984)

    ADS  Google Scholar 

  26. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  27. R. Ramirez, L.M. Falicov, J.C. Kimball, Phys. Rev. B 2, 3383 (1970)

    Article  ADS  Google Scholar 

  28. S.Y. Savrasov, G. Kotliar, E. Abrahams, Nature 410, 793 (2001)

    Article  ADS  Google Scholar 

  29. A.B. Shick, V. Drchal, L. Havela, Euro Phys. Lett. 69, 588 (2005)

    Article  ADS  Google Scholar 

  30. H.L. Skriver, The LMTO Method: Muffin-Tin Orbitals and Electronic Structure (Springer, Berlin, 1983)

    Google Scholar 

  31. P. S¨oderlind, Adv. Phys. 47, 959 (1998) For a review of the actinide elements.

    Article  ADS  Google Scholar 

  32. P. S¨oderlind, R. Ahuja, O. Eriksson, B. Johansson, J.M. Wills, Phys. Rev. B 49, 9365 (1994)

    Article  ADS  Google Scholar 

  33. P. S¨oderlind, R. Ahuja, O. Eriksson, J.M. Wills, B. Johansson, Phys. Rev. B 50, 5918 (1994)

    Article  ADS  Google Scholar 

  34. P. S¨oderlind, O. Eriksson, B. Johansson, J.M. Wills, A.M. Boring, Nature 374, 524 (1995)

    Article  ADS  Google Scholar 

  35. P. S¨oderlind, J.M. Wills, B. Johansson, O. Eriksson, Phys. Rev. B 55, 1997 (1997)

    Article  ADS  Google Scholar 

  36. P. Souvatzis et al., J. Phys. Cond. Matt. 16, 5241 (2004)

    Article  ADS  Google Scholar 

  37. P.A. Sterne, J.C. Inkson, J. Phys. C 17, 1497 (1984)

    Article  ADS  Google Scholar 

  38. D.C. Wallace, Thermodynamics of Crystals (Wiley, New York, NY, 1972)

    Google Scholar 

  39. J.M. Wills, O. Eriksson, Phys. Rev. B 45, 13879 (1992)

    Article  ADS  Google Scholar 

  40. J.M. Wills, O. Eriksson, Ground state properties of the actinide elements: a theoretical overview, past, present and future. LA-Science 26, 128 (2000). This fact has been analysed many times, and a recent reference can be found here.

    Google Scholar 

  41. J.M. Wills, O. Eriksson, P. S¨oderlind, A.M. Boring, Phys. Rev. Lett. 68, 2802 (1992)

    Article  ADS  Google Scholar 

  42. T. Yabuuchi, Y. Nakamoto, K. Shimizu, T. Kikegawa, J. Phys. Soc. Jpn. 74, 2391 (2005)

    Article  ADS  Google Scholar 

  43. D.A. Young, Phase Diagrams of the Elements (University of California Press, Berkeley, CA, 1991)

    Google Scholar 

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Author information

Authors and Affiliations

  1. Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA

    John M. Wills

  2. Institut Physique et Chimie des Matériaux de Strasbourg (IPCMS), Universit Strasbourg CNRS-UMR 7504, rue du Loess 22, 67034, Strasbourg CX2, France

    Professor Mebarek Alouani

  3. Swedish Defence Research Agency, FOI, Stockholm, Sweden

    Dr. Per Andersson

  4. Deptartment of Materials Science and Engineering, Royal Institute of Technology (KTH), Brinellvägen 23, 100 44, Stockholm, Sweden

    Anna Delin

  5. Department of Physics and Astronomy, Uppsala University, PO Box 516, 75120, Uppsala, Sweden

    Professor Olle Eriksson

  6. National Academy of Sciences of Ukraine, B. Verkin Institute for Low Temperature Physics and Engineering, Lenin Ave. 47, 61103, Kharkov, Ukraine

    Dr. Oleksiy Grechnyev

Authors
  1. John M. Wills
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  2. Professor Mebarek Alouani
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  3. Dr. Per Andersson
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  4. Anna Delin
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  5. Professor Olle Eriksson
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  6. Dr. Oleksiy Grechnyev
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Corresponding author

Correspondence to John M. Wills .

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Wills, J.M., Alouani, M., Andersson, P., Delin, A., Eriksson, O., Grechnyev, O. (2010). Chemical Bonding of Solids. In: Full-Potential Electronic Structure Method. Springer Series in Solid-State Sciences, vol 167. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15144-6_11

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  • DOI: https://doi.org/10.1007/978-3-642-15144-6_11

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