RSS feeds
РусскийEnglish
Issue 12, 2024
Volume year page
Issues Authors PACS Subscription For authors

Issues

 / 

1995

 / 

July

←  →

Special issue


Ab initio calculations of lattice dynamics of crystals

 a,  b
a Max-Planck Institut für Festkörperforschung, Stuttgart, Germany
b Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prosp. 53, Moscow, 119991, Russian Federation

A review is given of the use of the density functional theory in calculations of the lattice dynamics of crystals. The approach is based on calculation, in the first order in nuclear displacements, of changes in the potential and charge density. This is done using the linear response theory and the linear muffin-tin (MT) orbitals. This makes it possible to treat in a unified manner both simple systems with almost-free electrons and transition metals. The suitability of the method is demonstrated by calculations of the phonon dispersion curves of Nb and Mo. The calculated results are found to be in good agreement with the experimental data.

Fulltext pdf (720 KB)
Fulltext is also available at DOI: 10.1070/PU1995v038n07ABEH000096
PACS: 63.20.Dj, 71.25.Cx, 71.25.Pi
DOI: 10.1070/PU1995v038n07ABEH000096
URL: https://ufn.ru/en/articles/1995/7/d/
A1995RU84500003
Citation: Savrasov S Yu, Maksimov E G "Ab initio calculations of lattice dynamics of crystals" Phys. Usp. 38 737–759 (1995)
BibTexBibNote ® (generic)BibNote ® (RIS)MedlineRefWorks

Оригинал: Саврасов С Ю, Максимов Е Г «Расчеты динамики решетки кристаллов из первых принципов» УФН 165 773–797 (1995); DOI: 10.3367/UFNr.0165.199507d.0773

References (53) ↓ Cited by (26) Similar articles (6)

  1. Brovman E G, Kagan Yu M Usp. Fiz. Nauk 112 369 (1974); Brovman E G, Kagan Yu M Sov. Phys. Usp. 17 125 (1974); Brovman E G, Kagan Y M Dynamical Properties Of Solids Vol. I Eds (G K Morton, A A Maradudin) (Amsterdam: North-Holland, 1974) p. 191
  2. Savrasov S Yu Solid State Commun. 74 69 (1990)
  3. Zein N E Phys. Lett. A 161 526 (1992)
  4. Savrasov S Yu Phys. Rev. Lett. 69 2819 (1992); Savrasov S Yu Bull Am. Phys. Soc. 68 140 (1993); Savrasov S Yu Physics In Transition Metals Eds (P M Openeer, J Kubler) (Singapore: World Scientific, 1993) p. 197; Savrasov S Yu, Savrasov D Yu, Andersen O K Phys. Rev. Lett. 72 72 (1994)
  5. Wang C Z, Yu R, Krakauer H Phys. Rev. Lett. 72 368 (1994)
  6. Born M, Oppenheimer R Ann. Phys. (Leipzig) 84 457 (1927)
  7. Sinha S K Dynamical Properties Of Solids Vol. 3 Eds (A A Maradudin, G K Horton) (Amsterdam: North-Holland, 1980) p. 3
  8. Gorobchenko V D, Maksimov E G Usp. Fiz. Nauk 130 65 (1980); Gorobchenko V D, Maksimov E G Sov. Phys. Usp. 23 35 (1980)
  9. Sham L J Dynamical Properties Of Solids Vol. I Eds (G K Morton, A A Maradudin) (Amsterdam: North-Holland, 1974) p. 301
  10. Hohenberg P, Kohn W Phys. Rev. 136 B864 (1964)
  11. Kohn W, Sham L J Phys. Rev. 140 A1133 (1965)
  12. Lundqvist S, March N H (Eds) Theory Of Inhomogeneous Electron Gas (New York: Plenum Press, 1983)
  13. Ceperley D M, Alder B J Phys. Rev. Lett. 45 566 (1980)
  14. Born M, Huang K Dynamical Theory Of Crystal Lattices (Oxford: Clarendon Press, 1954)
  15. Gaydenko V I, Nikulin V N Chem. Phys. Lett. 7 360 (1970)
  16. Kim Y S, Gordon R G Phys. Rev. B 9 3548 (1974)
  17. Boyer L L, Hardy J R Phys. Rev. B 24 2577 (1981)
  18. Mehl M J, Hemley R J, Boyer L L Phys. Rev. B 33 8685 (1986)
  19. Ivanov O V, Maksimov E G Phys. Rev. Lett. 69 108 (1992)
  20. Mahan G D Solid State Ionics 1 29 (1980)
  21. Hardy J R Phil. Mag. 7 315 (1962)
  22. Jones R O, Gunnarsson O Rev. Mod. Phys. 61 689 (1989)
  23. Wendel H, Martin R M Phys. Rev. B 19 5251 (1979); Fleszar A, Resta R Phys. Rev. B 31 5305 (1985); Kunc K, Tosatti E Phys. Rev. B 29 7045 (1984)
  24. Devreese J T, van Doren V E, van Camp P E (Eds) Ah Initio Calculations Of Phonon Spectra (New York: Plenum Press, 1983)
  25. Keeton S C, Loucks T L Phys. Rev. 168 672 (1968)
  26. Liu S H, Gupta R P, Sinha S K Phys. Rev. B 4 1100 (1971)
  27. Andersen O K Phys. Rev. B 12 3060 (1975)
  28. Koelling D D, Arbman G O J. Phys. F 5 2041 (1975)
  29. Andersen O K, Wooley R G Mol. Phys. 26 905 (1973)
  30. Weyrich K H Phys. Rev. B 37 1026 (1988)
  31. Blochl P Ph. D. Thesis (Stuttgart: Max-Planck Institut fur Festkorperforschung, 1989)
  32. Methfessel M Phys. Rev. B 38 1537 (1988)
  33. Savrasov S Yu, Savrasov D Yu Phys. Rev. B 46 12181 (1992)
  34. Glotzel D, Segall B, Andersen O K Solid State Commun. 36 403 (1980)
  35. Andersen O K Electronic Structure Of Complex Systems Eds (P Phariseaux, W Temmerman) (Dordrecht: Reidel, 1984); Casula F, Herman F J. Chem. Phys. 78 858 (1983); Andersen O K, Postnikov A P, Savrasov S Yu Applications of Multiple Scattering Theory to Material Science (MRS Symposia Proc. No. 253 Eds W H Butler, et al. (Pittsburgh: Materials Research Society, 1992)
  36. Springborg M, Andersen O K J. Chem. Phys. 87 7125 (1987)
  37. Methfessel M, Rodriguez C O, Andersen O K Phys. Rev. B 40 2009 (1989)
  38. Andersen O K, Jepsen O, Sob M Electronic Band Structure And Its Applications (Lecture Notes In Physics Vol. 283 Ed. M Yussouff (Berlin: Springer, 1987); Bratkovsky A M, Savrasov S Yu J. Comp. Phys. 88 243 (1990)
  39. Pulay P Mol. Phys. 17 197 (1969)
  40. Molenaar J J. Phys. C 21 1455 (1988); Gonis A, Zhang X-G, Nicholson D M Phys. Rev. B 38 3564 (1988); Zeller R Phys. Rev. B 38 5993 (1988); Dritter B, Weinert M, Zeller R, Dederichs P H Solid State Commun. 79 31 (1991); Dederichs P H, et al. Physica B 172 203 (1991)
  41. Harris J, Jones R O, Muller J E J. Chem. Phys. 75 3904 (1981); Soler J M, Williams A R Phys. Rev. B 40 1560 (1989)
  42. Yu R, Singh D, Krakauer H Phys. Rev. B 43 6411 (1991)
  43. Mackintosh A R, Andersen O K Electrons At The Fermi Surface Ed. (M Springford) (Cambridge: Cambridge University Press, 1980) p. 149
  44. Moruzzi V L, Janak J F, Williams A R Calculated Electronic Properties Of Metals (New York: Pergamon Press, 1978)
  45. Jepsen O, Andersen O K Solid State Commun. 8 1763 (1971); Jepsen O, Andersen O K Phys. Rev. B 29 5965 (1984)
  46. Yin M T, Cohen M L Phys. Rev. B 26 3259 (1982)
  47. Yin M T, Cohen M L Numerical Data And Functional Relationships In Science And Technology (Landolt-Bornstein, New Series Vol. 22, Pt. a (Berlin: Springer, 1982)
  48. McSkimin H J, Andreatch P Jr. J. Appl. Phys. 35 3312 (1964)
  49. McSkimin H J, Andreatch P Jr. Numerical Data And Functional Relationships In Science And Technology (Landolt-Bornstein, New Series) Vol. 13, Pt. a (Berlin: Springer, 1964)
  50. Sternheimer R M Phys. Rev. 96 951 (1954); Sternheimer R M Phys. Rev. 107 1565 (1957); Sternheimer R M Phys. Rev. 115 1198 (1959)
  51. Zein N E Fiz. Tverd. Tela (Leningrad) 26 3028 (1984); Zein N E Sov. Phys. Solid State 26 1825 (1984)
  52. Baroni S, Giannozzi P, Testa A Phys. Rev. Lett. 58 1861 (1987)
  53. Baroni S, de Gironcoli S, Giannozzi P Phys. Rev. Lett. 65 84 (1990); Baroni S, Giannozzi P, Molinari E Phys. Rev. B 41 3870 (1990); King-Smith R D, Needs R J J. Phys. Condens. Matter 2 3431 (1990); Giannozzi P, de Gironcoli S, Pavone P, Baroni S Phys. Rev. B 43 7231 (1991); Blat D Kh, Zein N E, Zinenko V I J. Phys. Condens. Matter 3 5515 (1991); Gonze X, Allan D C, Teter M P Phys. Rev. Lett. 68 3603 (1992)
© 1918–2024 Uspekhi Fizicheskikh Nauk
Email: ufn@ufn.ru Editorial office contacts About the journal Terms and conditions