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.

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Fulltext is also available at DOI: 10.1070/PU2004v047n11ABEH001796
PACS: 61.50.Ah, 63.20.Dj, 71.15.Mb (all)
DOI: 10.1070/PU2004v047n11ABEH001796
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
PT Journal Article
TI Ab initio calculations of the physical properties of ionic crystals
AU Maksimov E G
FAU Maksimov EG
AU Zinenko V I
FAU Zinenko VI
AU Zamkova N G
FAU Zamkova NG
DP 10 Nov, 2004
TA Phys. Usp.
VI 47
IP 11
PG 1075-1099
RX 10.1070/PU2004v047n11ABEH001796
SO Phys. Usp. 2004 Nov 10;47(11):1075-1099

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

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