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Next: CASTEP: Current status, new

Structures and properties of inorganic crystals from theory and experiment

Workshop within the ESF Programme:

Electronic Structure Calculations for Elucidating the Complex Atomistic Behaviour of Solids and Surfaces

Plön, FRG, 26.09 - 01.10.1998

ed. Björn Winkler

Christian Albrechts Universität zu Kiel
Institut für Geowissenschaften
ISBN x-yyyyyy-zz-q

CASTEP: Current status, new developments, recent applications
- Density Functional Theory
- Basis Set and Pseudopotentials
- Ultrasoft Pseudopotentials
- Supercell approach
- Electronic relaxation
- Other technology used
- CASTEP functionality
- Recent Developments
- Recent applications
Bibliography
SIESTA: A linear-scaling density-functional method
- Introduction
- Scheme Overview
- Conclusion
Electronic structure of semi-infinite crystals with linear methods of band theory
- Introduction
- Formalism
- Results
- Summary
Bibliography
Energetics and vibrational properties with density functional theory
- DFT and the CASTEP code
- Phonons and lattice dynamics
- Other applications
- Further information
Bibliography
Cluster-MO-calculations on Chlorite
- Introduction
- Theoretical Methods and Models
- Results
- Conclusions
The simulation of metal oxides using ab initio techniques
- Abstract
Bibliography
The structure of intermetallic compound interfaces
- Introduction
- Method
- Properties and Material
- Results and Conclusions
Bibliography
Understanding Catalysis in Silicates from First Principles
- Introduction
- Brönsted acid sites
- Methanol adsorption
- Dynamics of adsorbed methanol
- Reactions of methanol
Bibliography
MPI CASTEP: application to the compressibility of garnets
- Introduction
- MPI CASTEP
- Results
Bibliography
Free energy plane-wave pseudopotential simulation of the adhesion and relaxation of the niobium- $\alpha$ alumina (0001) interface
- Abstract
Topological analysis of electronic density in solids
- Abstract
Structural Optimization and Frozen Phonons in LiNbO₃
- Introduction
- Method
- Results
Bibliography
A computational explanation of the peculiar magneto-optical properties of PtMnSb and related ternary compounds
- Abstract
Lattice dynamics of cubic crystals by ab initio calculations
- Abstract
Phonon Dispersion Curves Calculated with a Direct Method
- Abstract
The reactivity and crystal growth on mineral surfaces at the atomic scale as studied by using AFM, STM, XPS, LEED and computer simulations
- Introduction
- Oxidation and metal adsorption on galena (PbS) surfaces
- The electronic structure and reactivity of pyrrhotite ( $\rm Fe_7S_8$ ) (001) surfaces
  - LEED patterns and phase transitions on the surface
  - Theoretical and experimental STM images of fresh and oxidized pyrrhotite
- Spiral growth on barite
Experimental approach of lattice dynamics by inelastic neutron scattering
- Introduction
- 3-axis spectroscopy
  - The method
  - The physical quantities which can be obtained
- Examples
  - Peierls transition in the blue Bronze (K_0.3MoO₃) [1]
  - Spin-phonon coupling in CuGeO₃ [2]
- Conclusion
Reconstruction and interpretation of electron-density distributions for pseudo-symmetric structures
- Introduction
- ME Reconstruction
- Knowledge-Based Configuration and Search for Fittest Fragments
- Conclusions
Bibliography
Eigenvectors of vibrational modes of C₆₀: Theory and Experiment
- Introduction
- The Vibrational Modes of Solid C₆₀
- Theory
- Experimental Methods
- Results and Analysis
- Conclusions
Bibliography
Application of Solid State NMR Spectroscopy on inorganic compounds: Local structure investigation as a supporting method for crystal structure determination
- Introduction
- Results and Discussion
- Conclusions
  - Acknowledgements
- References
Gaussian approximation of the electron density in FeS₂ polymorphs
- Introduction
- Results
About this document ...

Karsten Knorr
1998-09-22