Hartree-Fock-Slater Method for Materials Science The DV-Xα Method for Design and Characterization of Materials /

• Corporate Author: SpringerLink (Online service)
• Other Authors: Adachi, Hirohiko (Editor), Mukoyama, Takeshi (Editor), Kawai, Jun (Editor)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2006.
• Series: Springer Series in Materials Science, 84
• Subjects: Physics.; Condensed matter.; Engineering.; Materials science.; Condensed Matter Physics.; Materials Science, general.; Engineering, general.

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-orbit...

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.