Robert A. Evarestov

Quantum Chemistry of Solids (eBook, PDF)

The LCAO First Principles Treatment of Crystals

• Format: PDF

Produktbeschreibung

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids.

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Produktdetails

• Verlag: Springer Berlin Heidelberg
• Seitenzahl: 560
• Erscheinungstermin: 16. August 2007
• Englisch
• ISBN-13: 9783540487487
• Artikelnr.: 37367661

Autorenporträt

Born 1937 in St.Petersburg (Russia). A study of Theoretical Physics at St.Petersburg State University ( SPBU).1964 PhD. From 1964 to 1968 assistant at SPBU, mathematical physics department. From 1968-quantum chemistry department at SPBU-associate Professor (1968). Professor (1979),since 1995 Head of Quantum Chemistry Department , SPBU. Full Member of Russian Academy of Natural Sciences (1992),Humboldt Foundation award winner ( 1998), foreign member of Latvian Academy of Science (2003), Author of 200 scientific publications on theory of symmetry and electronic structure of crystals and 6 books, including Site Symmetry in Crystals.Theory and applications, published in Springer Series in Solid State sciences in two editions ( 1993,1997)

Inhaltsangabe

Space Groups and Crystalline Structures.- Symmetry and Localization of Crystalline Orbitals.- Hartree-Fock LCAO Method for Periodic Systems.- Electron Correlations in Molecules and Crystals.- Semi-empirical LCAO Methods for Molecules and Periodic Systems.- Kohn-Sham LCAO Method for Periodic Systems.- Basis Sets and Pseudopotentials in Periodic LCAO Calculations.- LCAO Calculations of Perfect-Crystal Properties.- Modeling and LCAO Calculations of Point Defects in Crystals.- Surface Modeling in LCAO Calculations of Metal Oxides.- LCAO Calculations on Uranium Nitrides and Oxides.- Symmetry and Modeling of BN, TiO2 and SrTiO3 Nanotubes.

Rezensionen

"Quantum chemistry of solids is a comparatively new branch of chemical physics developed at the border line between molecular quantum chemistry and solid state theory. Combination of experience developed in the quantum mechanics of molecules and translational symmetry typical for crystalline structures allows one to reach a new level of knowledge about advanced materials. This approach is typically based on a basis set of linear combination of atomic orbitals (LCAO) and hence permits a detailed analysis of the chemical bonding between atoms in solids-unlike traditional basis set of plane waves commonly used in the band structure calculations. The author of the book under concern, Robert Evarestov, is one of pioneers in this new interdisciplinary area.  Symmetry aspects of crystals and surfaces and their application to the two basic approaches used in first principles calculations of the atomic and electronic structure of solids -Hartree-Fock (HF) method and Density Functional Theory (DFT), as well as their hybrids, are discussed in detail in the first part of the book.  The discussion of the cyclic models of solids which connect the molecular (cluster) models and periodic models taking into account translational symmetry of crystals is on advanced but nevertheless didactically very skillful level. The results on symmetry of nanotubes and line-groups in one-periodic systems refer to the present edge of materials science.  The second part of the book contains numerous illustrations of the calculations of the electronic, magnetic and vibrational properties of crystals. Special attention is paid to a study of defects in solids. A new chapter was added in the second edition of the book dealing with the calculations of compounds with heavy elements, e.g. uranium nitride, based on use of the relativistic pseudopotentials. The book offers an excellent choice of topics and sets out the fundamental issue very clearly. In every sentence it proves that the author is both a brilliant scientist and brilliant lecturer.   The book is highly recommended for both students and experienced researchers working in solid state physics and chemistry as well as in the materials science area." (Prof. Dr J. Maier and  Dr E. Kotomin, Max Planck Institute for Solid State  Research, Stuttgart, Germany, July 17, 2013)