Quantum Chemistry of Solids (2nd Ed., 2nd ed. 2012)
LCAO Treatment of Crystals and Nanostructures
Springer Series in Solid-State Sciences Series, Vol. 153
Author: Evarestov Robert A.Language: Anglais
Subject for Quantum Chemistry of Solids:
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Publication date: 01-2013
734 p. · 15.5x23.5 cm · Hardback
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).
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
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