RSS feeds
РусскийEnglish
Issue 1, 2026
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 (3) 423 (2022)
  2. Krylov A S, Vtyurin A N et al Opt. Spectrosc. 126 (4) 341 (2019)
  3. Yatsenko A V Crystallogr. Rep. 62 (1) 118 (2017)
  4. Troitskaya E P, Gorbenko I I, Pilipenko E A Low Temperature Physics 42 (5) 411 (2016)
  5. Zhandun V S, Zamkova N G, Zinenko V I J. Exp. Theor. Phys. 120 (1) 103 (2015)
  6. Kulagin N E, Popkov A F et al Phys. Solid State 57 (5) 933 (2015)
  7. Pavlovskii M S, Shinkorenko A S, Zinenko V I Phys. Solid State 57 (4) 675 (2015)
  8. Zhandun V S, Zinenko V I Phys. Solid State 57 (5) 983 (2015)
  9. Men’shenin V V Phys. Metals Metallogr. 115 (11) 1057 (2014)
  10. Zamkova N G, Zhandun V S, Zinenko V I Phys. Status Solidi B 250 (9) 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 (4) 730 (2013)
  15. Zinenko V I, Pavlovskii M S et al J. Exp. Theor. Phys. 117 (6) 1032 (2013)
  16. Leushin A M Phys. Solid State 55 (12) 2558 (2013)
  17. Zinenko V I, Pavlovskii M S et al J. Exp. Theor. Phys. 115 (3) 455 (2012)
  18. Zamkova N G, Zinenko V I, Shinkorenko A S Ferroelectrics 426 (1) 132 (2012)
  19. Zinenko V I, Zamkova N G et al J. Exp. Theor. Phys. 114 (6) 955 (2012)
  20. Zhandun V S, Zinenko V I Phys. Solid State 54 (7) 1388 (2012)
  21. Zamkova N G, Zinenko V I Ferroelectrics 414 (1) 105 (2011)
  22. Voskresenskii V M, Starodub O R et al Crystallogr. Rep. 56 (2) 221 (2011)
  23. Zamkova N G, Zhandun V S, Zinenko V I Phys. Solid State 53 (11) 2290 (2011)
  24. Zhandun V S, Zinenko V I Ferroelectrics 414 (1) 97 (2011)
  25. Fridkin V M, Gaynutdinov R V, Ducharme S Uspekhi Fizicheskikh Nauk 180 (2) 209 (2010)
  26. Yatsenko A V Crystallogr. Rep. 55 (4) 668 (2010)
  27. Zhandun V S, Zamkova N G, Zinenko V I Phys. Solid State 52 (2) 357 (2010)
  28. Zinenko V I, Pavlovskiĭ M S Phys. Solid State 51 (7) 1404 (2009)
  29. Maksimov E G Uspekhi Fizicheskikh Nauk 179 (6) 639 (2009) [Maksimov E G Phys.-Usp. 52 (6) 603 (2009)]
  30. Shostak R I, Yevdokimov S V, Yatsenko A V Crystallogr. Rep. 54 (3) 492 (2009)
  31. Troitskaya E P, Chabanenko V V et al Low Temperature Physics 35 (10) 815 (2009)
  32. Maksimov E G, Matsko N L J. Exp. Theor. Phys. 108 (3) 435 (2009)
  33. Aleksandrov K S, Misyul S V et al Phys. Solid State 51 (12) 2505 (2009)
  34. Yatsenko A A, Yatsenko A V Crystallogr. Rep. 54 (3) 496 (2009)
  35. Zamkova N G, Zinenko V I Phys. Solid State 51 (5) 973 (2009)
  36. KONSIN P, SORKIN B Integrated Ferroelectrics 109 (1) 81 (2009)
  37. Zhandun V S, Zinenko V I Ferroelectrics 374 (1) 88 (2008)
  38. Zhandun V S, Zamkova N G, Zinenko V I J. Exp. Theor. Phys. 106 (6) 1109 (2008)
  39. Zinenko V I, Pavlovskii M S Jetp Lett. 87 (6) 288 (2008)
  40. Pavlov I S, Potapov A I Dokl. Phys. 53 (7) 408 (2008)
  41. Zinenko V I, Zamkova N G et al J. Exp. Theor. Phys. 105 (3) 617 (2007)
  42. Zinenko V I, Pavlovskiĭ M S Phys. Solid State 49 (9) 1749 (2007)
  43. Maksimov E G, Matsko N L et al Ferroelectrics 354 (1) 19 (2007)
  44. Zhandun V S, Zinenko V I Ferroelectrics 359 (1) 21 (2007)
  45. Fridkin V M Uspekhi Fizicheskikh Nauk 176 (2) 203 (2006)
© 1918–2026 Uspekhi Fizicheskikh Nauk
Email: ufn@ufn.ru Editorial office contacts About the journal Terms and conditions