Springer Series in Solid-State Sciences

Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

Authors: Evarestov, R.A.

  • Basic theoretical book or low dimensional systems and nanostructures (surfaces, nanotubes, point defects)
  • Explains the efficiency of scalar-relativistic LCAO method for solids
  • Describes phase transitions in solids
  • Discusses the formalism of line symmetry groups for one-periodic (1D) nanostructures  
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About this book

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).

About the authors

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

Reviews

"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)

Table of contents (13 chapters)

  • Introduction

    Evarestov, Robert A.

    Pages 3-5

  • Space Groups and Crystalline Structures

    Evarestov, Robert A.

    Pages 7-46

  • Symmetry and Localization of Crystalline Orbitals

    Evarestov, Robert A.

    Pages 47-107

  • Hartree–Fock LCAO Method for Periodic Systems

    Evarestov, Robert A.

    Pages 109-155

  • Electron Correlations in Molecules and Crystals

    Evarestov, Robert A.

    Pages 157-206

Buy this book

eBook $189.00
price for USA (gross)
  • ISBN 978-3-642-30356-2
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $239.00
price for USA
  • ISBN 978-3-642-30355-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $239.00
price for USA
  • ISBN 978-3-642-43041-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Rent the ebook  
  • Rental duration: 1 or 6 month
  • low-cost access
  • online reader with highlighting and note-making option
  • can be used across all devices
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Bibliographic Information

Bibliographic Information
Book Title
Quantum Chemistry of Solids
Book Subtitle
LCAO Treatment of Crystals and Nanostructures
Authors
Series Title
Springer Series in Solid-State Sciences
Series Volume
153
Copyright
2012
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-30356-2
DOI
10.1007/978-3-642-30356-2
Hardcover ISBN
978-3-642-30355-5
Softcover ISBN
978-3-642-43041-1
Series ISSN
0171-1873
Edition Number
2
Number of Pages
XVIII, 734
Additional Information
2nd ed.
Topics