Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials
Author:   Hirohiko Adachi ,  Takeshi Mukoyama ,  Jun Kawai
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Edition:   Softcover reprint of hardcover 1st ed. 2006
Volume:   84
ISBN:  

9783642063848


Pages:   240
Publication Date:   12 February 2010
Format:   Paperback
Availability:   Out of print, replaced by POD   Availability explained
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Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials


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Overview

Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.

Full Product Details

Author:   Hirohiko Adachi ,  Takeshi Mukoyama ,  Jun Kawai
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Edition:   Softcover reprint of hardcover 1st ed. 2006
Volume:   84
Dimensions:   Width: 15.50cm , Height: 1.30cm , Length: 23.50cm
Weight:   0.454kg
ISBN:  

9783642063848


ISBN 10:   3642063845
Pages:   240
Publication Date:   12 February 2010
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Out of print, replaced by POD   Availability explained
We will order this item for you from a manufatured on demand supplier.

Table of Contents

Fundamental.- DV-X? Method and Molecular Structure.- Materials Science.- Alloy Design Based on the DV-X? Cluster Method.- Chemical Bonding Around Lattice Imperfections in 3d-Transition Metal Compounds.- Ceramics.- Magnetic Properties.- Optical Materials.- Heavy Elements.- Spectroscopy.- Radiative Transitions.- Response to the Creation of a Core Hole in Transition-Metal Compounds.- Determining Electronic Structure from Auger Spectra in the Cluster Approximation.

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