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

Issues

 / 

2004

 / 

November

←  →

Reviews of topical problems


Ab initio calculations of the physical properties of ionic crystals

 a,  b,  b
a Lebedev Physical Institute, Russian Academy of Sciences, Leninsky prosp. 53, Moscow, 119991, Russian Federation
b Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Center of the Siberian Branch of the Russian Academy of Sciences, Academgorodok 50, str. 38, Krasnoyarsk, 660036, Russian Federation

First-principles calculations of the physical properties of ionic crystals are reviewed. Two markedly different approaches within the framework of the density functional theory are described. In one of them, the electron spectrum and wave functions are treated within the standard band picture based on the solution of Kohn-Sham equations. In the second approach, the total electron density of a crystal is represented as a superposition of the densities of individual ions. The problem of determining the electric polarization of a crystal is discussed for each approach. It is shown that it is the use of Bloch functions rather than the physics of the phenomenon that complicates the solution of this problem within the Kohn-Sham framework. The deformable and polarizable ion model is described in detail, and its application to calculating many properties of ionic crystals, including the lattice dynamics and structural stability of crystal phases, is discussed.

Fulltext pdf (476 KB)
Fulltext is also available at DOI: 10.1070/PU2004v047n11ABEH001796
PACS: 61.50.Ah, 63.20.Dj, 71.15.Mb (all)
DOI: 10.1070/PU2004v047n11ABEH001796
URL: https://ufn.ru/en/articles/2004/11/a/
000227386100001
2004PhyU...47.1075M
Citation: Maksimov E G, Zinenko V I, Zamkova N G "Ab initio calculations of the physical properties of ionic crystals" Phys. Usp. 47 1075–1099 (2004)
BibTexBibNote ® (generic)BibNote ® (RIS)MedlineRefWorks

Оригинал: Максимов Е Г, Зиненко В И, Замкова Н Г «Расчеты физических свойств ионных кристаллов из первых принципов» УФН 174 1145–1170 (2004); DOI: 10.3367/UFNr.0174.200411a.1145

References (90) Cited by (45) ↓ Similar articles (20)

  1. Tovbin Yu K Prot Met Phys Chem Surf 58 423 (2022)
  2. Krylov A S, Vtyurin A N et al Opt. Spectrosc. 126 341 (2019)
  3. Yatsenko A V Crystallogr. Rep. 62 118 (2017)
  4. Troitskaya E P, Gorbenko I I, Pilipenko E A 42 411 (2016)
  5. Zhandun V S, Zamkova N G, Zinenko V I J. Exp. Theor. Phys. 120 103 (2015)
  6. Kulagin N E, Popkov A F et al Phys. Solid State 57 933 (2015)
  7. Pavlovskii M S, Shinkorenko A S, Zinenko V I Phys. Solid State 57 675 (2015)
  8. Zhandun V S, Zinenko V I Phys. Solid State 57 983 (2015)
  9. Men’shenin V V Phys. Metals Metallogr. 115 1057 (2014)
  10. Zamkova N G, Zhandun V S, Zinenko V I Phys. Status Solidi B 250 1888 (2013)
  11. Falin M L, Gerasimov K I et al Phys. Rev. B 87 (11) (2013)
  12. Erofeev V I, Kazhaev V V, Pavlov I S Advanced Structured Materials Vol. Generalized Continua as Models for MaterialsNonlinear Localized Strain Waves in a 2D Medium with Microstructure22 Chapter 6 (2013) p. 91
  13. Miura Yu-ki, Imai H et al Microporous And Mesoporous Materials 174 34 (2013)
  14. Voronov V N, Petrakovskaya E A Phys. Solid State 55 730 (2013)
  15. Zinenko V I, Pavlovskii M S et al J. Exp. Theor. Phys. 117 1032 (2013)
  16. Leushin A M Phys. Solid State 55 2558 (2013)
  17. Zinenko V I, Pavlovskii M S et al J. Exp. Theor. Phys. 115 455 (2012)
  18. Zamkova N G, Zinenko V I, Shinkorenko A S Ferroelectrics 426 132 (2012)
  19. Zinenko V I, Zamkova N G et al J. Exp. Theor. Phys. 114 955 (2012)
  20. Zhandun V S, Zinenko V I Phys. Solid State 54 1388 (2012)
  21. Zamkova N G, Zinenko V I Ferroelectrics 414 105 (2011)
  22. Voskresenskii V M, Starodub O R et al Crystallogr. Rep. 56 221 (2011)
  23. Zamkova N G, Zhandun V S, Zinenko V I Phys. Solid State 53 2290 (2011)
  24. Zhandun V S, Zinenko V I Ferroelectrics 414 97 (2011)
  25. Fridkin V M, Gaynutdinov R V, Ducharme S Uspekhi Fizicheskikh Nauk 180 209 (2010)
  26. Yatsenko A V Crystallogr. Rep. 55 668 (2010)
  27. Zhandun V S, Zamkova N G, Zinenko V I Phys. Solid State 52 357 (2010)
  28. Zinenko V I, Pavlovskiĭ M S Phys. Solid State 51 1404 (2009)
  29. Maksimov E G Uspekhi Fizicheskikh Nauk 179 639 (2009) [Maksimov E G Phys.-Usp. 52 603 (2009)]
  30. Shostak R I, Yevdokimov S V, Yatsenko A V Crystallogr. Rep. 54 492 (2009)
  31. Troitskaya E P, Chabanenko V V et al 35 815 (2009)
  32. Maksimov E G, Matsko N L J. Exp. Theor. Phys. 108 435 (2009)
  33. Aleksandrov K S, Misyul S V et al Phys. Solid State 51 2505 (2009)
  34. Yatsenko A A, Yatsenko A V Crystallogr. Rep. 54 496 (2009)
  35. Zamkova N G, Zinenko V I Phys. Solid State 51 973 (2009)
  36. KONSIN P, SORKIN B Integrated Ferroelectrics 109 81 (2009)
  37. Zhandun V S, Zinenko V I Ferroelectrics 374 88 (2008)
  38. Zhandun V S, Zamkova N G, Zinenko V I J. Exp. Theor. Phys. 106 1109 (2008)
  39. Zinenko V I, Pavlovskii M S Jetp Lett. 87 288 (2008)
  40. Pavlov I S, Potapov A I Dokl. Phys. 53 408 (2008)
  41. Zinenko V I, Zamkova N G et al J. Exp. Theor. Phys. 105 617 (2007)
  42. Zinenko V I, Pavlovskiĭ M S Phys. Solid State 49 1749 (2007)
  43. Maksimov E G, Matsko N L et al Ferroelectrics 354 19 (2007)
  44. Zhandun V S, Zinenko V I Ferroelectrics 359 21 (2007)
  45. Fridkin V M Uspekhi Fizicheskikh Nauk 176 203 (2006)
© 1918–2024 Uspekhi Fizicheskikh Nauk
Email: ufn@ufn.ru Editorial office contacts About the journal Terms and conditions