Hartree-fock-slater Method for Materials Science: the Dv-x Alpha Method for Design and Characterization of Materials - Springer Series in Materials Science - Hirohiko Adachi - Grāmatas - Springer-Verlag Berlin and Heidelberg Gm - 9783642063848 - 2010. gada 12. februāris
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Hirohiko Adachi
Hartree-fock-slater Method for Materials Science: the Dv-x Alpha Method for Design and Characterization of Materials - Springer Series in Materials Science 1st Ed. Softcover of Orig. Ed. 2006 edition

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Jacket Description/Back: 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 spectrallline 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. 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. Marc Notes: 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.

240 pages, black & white illustrations

Mediji Grāmatas     Paperback Book   (Grāmata ar mīksto vāku un līmēto muguru)
Izlaists 2010. gada 12. februāris
ISBN13 9783642063848
Izdevēji Springer-Verlag Berlin and Heidelberg Gm
Lapas 240
Izmēri 156 × 234 × 13 mm   ·   367 g
Valoda Vācu  
Redaktors Adachi, Hirohiko
Redaktors Kawai, Jun
Redaktors Mukoyama, Takashi

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