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Quantum Chemistry of Solids: The LCAO First Principles by Robert A. Evarestov

By Robert A. Evarestov

This e-book gives you a entire account of the most gains and chances of LCAO equipment for the 1st ideas calculations of digital constitution of periodic structures. the 1st half describes the elemental idea underlying the LCAO equipment utilized to periodic platforms and using wave-function-based, density-based (DFT) and hybrid hamiltonians. the second one half offers with the functions of LCAO tools for calculations of bulk crystal houses.

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Additional info for Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)

Example text

The primitive translation vector a3 (1/2,1/2,1/2) is given in units of a, a, c. 1828 The La2 CuO4 structure (see Fig. 13) consists of CuO2 –La–O–O–La planes repeated along the z-axis (translation vector c). The electronic structure calculations show (see Chap. 9): the highest occupied band states in the lathanum cuprate are O1 − 2px , 2py states strongly mixed with Cu − 3dx2 −y2 states. This result agrees with the hypothesis that the high-Tc conductivity can be explained by CuO2 -plane consideration as is done in most theoretical models.

3047 as follows from the structure data. To the best of our knowledge only computer code CRYSTAL [23] allows one to include the space-group information in input data so that any occupied Wyckoff position can be presented by one representative. In the other computer codes the coordinates of all atoms in the PUC are introduced and the point symmetry of the structure is found by the code itself and used in calculations. From this example it is seen that the necessary information for structures requires the use not only of the database but also IT.

As well as covering the basics this book contains an introduction to areas of crystallography, such as modulated structures, quasicrystals, protein crystallography, which are the subject of important and acive research. 5 we give general information about all the cubic structures under consideration: prototype name, Pearson and strukturbericht designations, space group and Wyckoff positions occupations, and possible equivalent description of the structure. All these structures contain one formula unit in the primitive unit cell (Z=1).

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