Robert A. Evarestov

Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

• Gebundenes Buch

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 Hartree-Fock(HF), Density Function theory(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. 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. In the second edition two new chapters are added in the application part II of the book.
Chapter 12 deals with the recent LCAO calculations and illustrates the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes.
New material is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of electronic, vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).

Produktdetails

• Springer Series in Solid-State Sciences 153
• Verlag: Springer / Springer Berlin Heidelberg / Springer, Berlin
• Artikelnr. des Verlages: 80083767, 978-3-642-30355-5
• 2nd ed.
• Seitenzahl: 752
• Erscheinungstermin: 18. Januar 2013
• Englisch
• Abmessung: 241mm x 160mm x 45mm
• Gewicht: 1234g
• ISBN-13: 9783642303555
• ISBN-10: 3642303552
• Artikelnr.: 35512052

Autorenporträt

Head of Department of Quantum Chemistry (from 1995), Professor (from 1980), Full Member of Russian Academy of Natural Sciences (from1992), Merited Scientist of Russian Federation (from 1998),  Humboldt  Foundation Awardee (from1998 ), Foreign Member of  Latvian Academy of Science (from 2004),  Honoured Professor of St. Petersburg University (from 2008).Author of 260 publications in Russian and International  scientific  journals, including 7 monographs. Hirsch index 21

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.

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From the contents Introduction.- Part 1 Theory: Symmetry of Periodic Solids. LCAO Hartree-Fock and Density Functional Methods.- Space groups and crystal structure. Irreducible representations of space groups.- Site symmetry and induced representations of point and space groups.- Use of the space symmetry groups in LCAO methods.- One electron and one determinant approximations for crystals.- Hartree-Fock-Roothaan (LCAO) method for periodic solids.- DFT LCAO methods for periodic solids.- Part 2 Applications: LCAO calculations of a bulk crystal properties, point defects and surfaces. Band structure, optical properties and density of states in bulk crystals. Crystal structure optimization in LCAO methods.- Localized orbitals in crystals. Chemical bonding in periodic solids.- LCAO calculations of magnetic ordering in transition metal oxides.- Wannier functions and Berry phase.- Molecular Cluster model of defective crystal. Point defects in ionic solids.- Supercell model of defective crystal. Point defects in semiconductors.- Single and Repeating slab models of surface.- LCAO surface calculations on rutile and perovskite crystals.- Molecular cluster models of adsorption.

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)