The Theory of Phonons in Metals

S. M. Sichkar

G.V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine

Received: 07.04.2015. Download: PDF

The review considers evolution of theoretical grounds for calculations of the phonon spectra in crystals. The principal difficulties in the application of the standard perturbation theory for transition metals are shown. The phenomenological theories based on both the theory of groups for finding non-equivalent elements of the dynamic matrix and experimental values of the phonon frequencies in high-symmetry directions are analysed in details. By the example of the hexagonal close-packed transition metals Y, Sc, Tc, and Ru, phonon spectra and phonon density of states are calculated within the framework of the linear response theory. As a basis for the calculation of the electron spectrum, the Linear Muffin-Tin Orbitals are used in the calculation model taking into account the real Full Potential in the Linear-Muffin-Tin-Orbital method (FPLMTO). The abovementioned metals are interesting, at least, from two theoretical points of view. Firstly, they are well studied experimentally. It allows us to compare the calculations with the data of neutron spectroscopy as well as to evaluate the accuracy of phenomenological models used previously to calculate the phonon spectra. Secondly, for all of the above-mentioned h.c.p. metals, value of the ratio of lattice parameters, $c/a$, deviates from the ideal value (8/3)$^{(1/2)}$. Thus, spherical approximation of the crystal potential in muffin-tin sphere, as opposed to the f.c.c. lattice, for example, will have a topological error, which correlates with the deviation of the value of $c/a$ from ideal one. Application of FP LMTO removes the last problem.

Keywords: h.c.p. crystals, phonon spectra, FP LMTO, susceptibility, pseudopotential, linear response theory.

PACS: 63.20.D-, 63.20.K-, 63.20.Ry, 71.15.Ap, 71.15.Dx, 71.15.Rf

DOI: https://doi.org/10.15407/ufm.16.03.229

Citation: S. M. Sichkar, The Theory of Phonons in Metals, Usp. Fiz. Met., 16, No. 3: 229—264 (2015) (in Ukrainian), doi: 10.15407/ufm.16.03.229


References (47)  
  1. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford: The Clarendon Press: 1954).
  2. S. C. Vrati, N. Rani, D. K. Gupta, and H. C. Gupta, Phys. Letters A, 79, No. 4: 342 (1980). Crossref
  3. S. Lundqvist and N. H. March, Theory of the Inhomogeneous Electron Gas (New York–London: Plenum Press: 1983). Crossref
  4. H. Wendel and R. M. Martin, Phys. Rev. B, 19: 5251 (1979). Crossref
  5. S. Yu. Savrasov, Phys. Rev. Letters, 69, No. 19: 2819 (1992). Crossref
  6. A. L. Giorgi and E. G. Szklarz, J. Less-Common Metals, 20: 173 (1970). Crossref
  7. A. L. Giorgi and B. T. Matthias, Phys. Rev. B, 17: 2160 (1978). Crossref
  8. W. L. McMillan, Phys. Rev. B, 167: 331 (1968). Crossref
  9. H. G. Smith and N. Wakabayashi, Solid State Commun., 39: 371 (1981). Crossref
  10. Mineral Commodity Summaries 2008 (Washington: U.S. Geological Survey: 2008).
  11. J. J. Hamlin, V. G. Tissen, and J. S. Schilling, Phys. Rev. B, 73: 094522 (2006). Crossref
  12. F. A. Wittig, C. Probst, and K. A. Gschneidner, Phys. Rev. Letters, 42: 469 (1979). Crossref
  13. H. Fujihisa, Y. Akahama, H. Kawamura, Y. Gotoh, H. Yamawaki, M. Sakashita, S. Takeya, and K. Honda, Phys. Rev. B, 72: 132103 (2005). Crossref
  14. J. J. Hamlin and J. S. Schilling, Phys. Rev. B, 76: 012505 (2007). Crossref
  15. P. Hohenberg and W. Kohn, Phys. Rev., 136: B864 (1964). Crossref
  16. W. Kohn and L. J. Sham, Phys. Rev., 140: A1133 (1965). Crossref
  17. J. C. Slater, Phys. Rev., 81, No. 3: 385 (1951).
  18. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys., 61: 689 (1989). Crossref
  19. E. C. Svensson, B. N. Brockhouse, and J. M. Rowe, Phys. Rev., 155: 619 (1967). Crossref
  20. R. E. DeWames, T. Wolfram, and G. W. Lehman, Phys. Rev., 138: A717 (1965). Crossref
  21. A. G. Khachaturyan, Theory of Structural Transformations in Solids (Mineola, NY: Dover Publications: 2008).
  22. V. G. Vaks and K. Yu. Khromov, JETP, 106, No. 1: 94 (2008). Crossref
  23. N. J. Chesser and J. D. Axe, Phys. Rev. B, 9: 4060 (1974). Crossref
  24. J. C. Houmann and R. M. Nicklow, Phys. Rev. B, 1: 3943 (1970). Crossref
  25. V. G. Vaks and K. Yu. Khromov, JETP, 106, No. 3: 495 (2008). Crossref
  26. A. G. Every and A. K. McCurdy, Second and Higher Order Elastic Constants of Crystals (Berlin: Group III of Landolt Bӧrnstein: 1992), vol. 29a. Crossref
  27. R. M. Sternheimer, Phys. Rev., 115: 1198 (1959). Crossref
  28. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett., 58: 1861 (1987). Crossref
  29. S. Baroni, S. Gironcoli, and P. Giannozzi, Phys. Rev. Letters, 65: 84 (1990). Crossref
  30. S. M. Sichkar and V. N. Antonov, Metallofiz. Noveishie Tekhnol., 33, No. 5: 565 (2011).
  31. P. E. Blochl, O. Jepsen, and O. K. Andersen, Phys. Rev. B, 49: 16223 (1994). Crossref
  32. S. Y. Savrasov and D. Y. Savrasov, Phys. Rev. B, 54: 16487 (1996). Crossref
  33. U. Barth and L. Hedin, J. Phys. C, 5: 1629 (1972).
  34. S. K. Sinha, T. O. Brun, L. D. Muhlestein, and J. Sakurai, Phys. Rev. B, 1: 2430 (1970). Crossref
  35. R. Heid and K. P. Bohnen, Phys. Rev. B, 60: R3709 (1999). Crossref
  36. A. A. Quong and B. M. Klein, Phys. Rev. B, 46: 10734 (1992). Crossref
  37. P. B. Allen, Phonons and Superconducting Transition Temperature (Amsterdam: North-Holland Publishing Company: 1980).
  38. Z. P. Yin, S. Y. Savrasov, and W. E. Pickett, Phys. Rev. B, 74: 094519 (2006). Crossref
  39. N. Wakabayashi, S. K. Sinha, and F. H. Spedding, Phys. Rev. B, 4: 2398 (1971). Crossref
  40. S. M. Sichkar and V. N. Antonov, physica status solidi (b), 249, No. 11: 2118 (2012). Crossref
  41. S. M. Sichkar and V. N. Antonov, Low Temperature Physics, 31: 449 (2005). Crossref
  42. J. P. Perdew, K. Burke, and Y. Wang, Phys. Rev. B, 54: 16533 (1996). Crossref
  43. A. A. Zakharov, M. G. Zemlyanov, M. N. Mikheeva, G. F. Syrykh, and M. B. Tsetlin, Zh. Eksp. Teor. Fiz., 88: 1402 (1985) (in Russian).
  44. S. M. Sichkar and V. N. Antonov, Metallofiz. Noveishie Tekhnol., 29, No. 1: 31 (2007).
  45. A. A. Zakharov, S. N. Krainyukov, A. V. Khotkevich, M. B. Tsetlin, Yu. L. Shitikov, M. G. Zemlyanov, M. N. Mikheeva, I. K. Yanson, V. A. Elenskii, and G. P. Kovtun, Zh. Eksp. Teor. Fiz., 91: 343 (1986) (in Russian).
  46. R. R. Rao and A. Ramanand, J. Low Temp. Phys., 27: 837 (1977). Crossref
  47. R. R. Rao and J. V. Murthy, Numerical Data and Functional Relationships in Science and Technology. Group 3. Crystal and Solid State Physics, Metals: Phonon States, Electron States and Fermi Surfaces (New York: Springer–Verlag: 1981), vol. 13.
Cited By (2)