<i>Ab initio</i> calculations of the physical properties of ionic crystals

E.G. Maksimov^a, V.I. Zinenko^b, N.G. Zamkova^b
^aLebedev Physical Institute, Russian Academy of Sciences, Leninsky prosp. 53, Moscow, 119991, Russian Federation
^bKirensky 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.

PACS: 61.50.Ah, 63.20.Dj, 71.15.Mb (all)
DOI: 10.1070/PU2004v047n11ABEH001796
URL: https://ufn.ru/en/articles/2004/11/a/
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000227386100001
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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)

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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) ↓

O.E. Kvyatkovskii, E.G. Maksimov “Microscopic theory of the lattice dynamics and the nature of the ferroelectric instability in crystals” 31 1–26 (1988)
E.G. Maksimov, A.E. Karakozov “On nonadiabatic effects in phonon spectra of metals” 51 535–549 (2008)
L.M. Blinov, V.M. Fridkin et al “Two-dimensional ferroelectrics” 43 243–257 (2000)
T.V. Perevalov, V.A. Gritsenko “Application and electronic structure of high-permittivity dielectrics” 53 561–575 (2010)
E.G. Maksimov, D.Yu. Savrasov, S.Yu. Savrasov “The electron-phonon interaction and the physical properties of metals” 40 337–358 (1997)
T.N. Kolobyanina “’Weird’ crystal structures of elements at high pressure” 45 1203–1211 (2002)
G.V. Shpatakovskaya “Semiclassical model of the structure of matter” 55 429–464 (2012)
R.A. Andrievski “High-melting point compounds: new approaches and new results” 60 276–289 (2017)
M.V. Koval’chuk, V.G. Kohn “X-ray standing waves—a new method of studying the structure of crystals” 29 426–446 (1986)
V.N. Murzin, R.E. Pasynkov, S.P. Solov’ev “Ferroelectricity and crystal-lattice dynamics” 10 453–484 (1968)
Yu.A. Izyumov, Yu.N. Skryabin “Double exchange model and the unique properties of the manganites” 44 109–134 (2001)
N.M. Aleksandrov, F.I. Skripov “Structural investigations in crystals by the method of nuclear magnetic resonance” 4 947–974 (1962)
E.M. Nadgornyi, Yu.A. Osip’yan et al “Filamentary crystals with almost the theoretical strength of perfect crystals” 2 282–304 (1959)
V.G. Vaks, V.I. Zinenko, V.E. Schneider “Microscopic theories of order-disorder structural phase transitions in crystals” 26 1059–1086 (1983)
V.S. Gorelik, M.M. Sushchinskii “Raman scattering of light in crystals” 12 399–429 (1969)
V.S. Kogan “Isotope effects in the structural properties of solids” 5 951–975 (1963)
I.Z. Fisher “Applications of the monte carlo method in statistical physics” 2 783–796 (1960)
M.Yu. Kagan, K.I. Kugel’ “Inhomogeneous charge distributions and phase separation in manganites” 44 553–570 (2001)
E.G. Maksimov, O.A. Pankratov “Hydrogen in metals” 18 481–495 (1975)
L.A. Falkovsky “Investigation of semiconductors with defects using Raman scattering” 47 249–272 (2004)

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