000 04245nam a22004935i 4500
001 978-3-642-30356-2
003 DE-He213
005 20140220083318.0
007 cr nn 008mamaa
008 130125s2012 gw | s |||| 0|eng d
020 _a9783642303562
_9978-3-642-30356-2
024 7 _a10.1007/978-3-642-30356-2
_2doi
050 4 _aQC176-176.9
072 7 _aPNFS
_2bicssc
072 7 _aSCI077000
_2bisacsh
082 0 4 _a530.41
_223
100 1 _aEvarestov, Robert A.
_eauthor.
245 1 0 _aQuantum Chemistry of Solids
_h[electronic resource] :
_bLCAO Treatment of Crystals and Nanostructures /
_cby Robert A. Evarestov.
250 _a2nd ed. 2012.
264 1 _aBerlin, Heidelberg :
_bSpringer Berlin Heidelberg :
_bImprint: Springer,
_c2012.
300 _aXVIII, 734 p. 290 illus.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aSpringer Series in Solid-State Sciences,
_x0171-1873 ;
_v153
505 0 _aSpace 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.
520 _aQuantum 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).
650 0 _aPhysics.
650 0 _aChemistry, Physical organic.
650 0 _aCrystallography.
650 1 4 _aPhysics.
650 2 4 _aSolid State Physics.
650 2 4 _aNanoscale Science and Technology.
650 2 4 _aPhysical Chemistry.
650 2 4 _aCrystallography.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783642303555
830 0 _aSpringer Series in Solid-State Sciences,
_x0171-1873 ;
_v153
856 4 0 _uhttp://dx.doi.org/10.1007/978-3-642-30356-2
912 _aZDB-2-PHA
999 _c103160
_d103160