Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

  • Robert A. Evarestov
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 153)

Table of contents

  1. Front Matter
    Pages i-xviii
  2. Theory

    1. Front Matter
      Pages 1-1
    2. Robert A. Evarestov
      Pages 3-5
    3. Robert A. Evarestov
      Pages 7-46
    4. Robert A. Evarestov
      Pages 47-107
    5. Robert A. Evarestov
      Pages 109-155
    6. Robert A. Evarestov
      Pages 157-206
    7. Robert A. Evarestov
      Pages 251-301
  3. Applications

    1. Front Matter
      Pages 303-303
    2. Robert A. Evarestov
      Pages 357-488
    3. Robert A. Evarestov
      Pages 541-601
    4. Robert A. Evarestov
      Pages 603-630
  4. Back Matter
    Pages 691-734

About this book

Introduction

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).

Keywords

Hartree-Fock (Kohn-Sham) LCAO calculations dielectric constants of crystals first principles LCAO calculations for solids inorganic nanotubes computer modeling point defects in crystals computer modeling surface of solids computer modeling symmetry of crystalline structures

Authors and affiliations

  • Robert A. Evarestov
    • 1
  1. 1., Chemistry DepartmentSt. Petersburg State UniversitySt. PetersburgRussia

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-30356-2
  • Copyright Information Springer-Verlag Berlin Heidelberg 2012
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-642-30355-5
  • Online ISBN 978-3-642-30356-2
  • Series Print ISSN 0171-1873
  • About this book