Frontiers in Materials Modelling and Design

I Introduction.- Materials Modelling and Design: An Introduction.- II Methodologies.- Computational Modelling of Atomic-Scale Defect Phenomena in Compound Semiconductors.- The Generalized-Gradient Approximation to Density Functional Theory and Bonding.- Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential.- Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces.- Electronic Structure of Disordered Alloys.- Computer Simulation of Structure and Dynamics in Complex Materials.- III Alloys.- First-Principles Thermodynamics of Alloys.- Electronic Structure of Binary Systems.- First-Principles Phase Stability Study of Metallic Alloys.- First-Principles Approach to Ordering and Clustering Behavior in Metallic Alloys: Application to Al-Li and Ni-Mo Systems.- Thermochemical Modeling of Ternary Alloys from Binary Systems.- Superconductivity in Zr2Rh and its Hydrides: Theory and Experiment.- IV Correlated Electron Systems.- Ab-initio Approach to Electronic Excitation Spectra in Perovskite LaMO3 Oxides.- Theory for the Interdependence of High-Tc Superconductivity and Dynamic Spin Fluctuations.- Electrical Resistivity and Positron Lifetime Studies in the Kondo Insulating System, FeSi1-xGex.- V Clusters and Nanomaterials.- Electronic Structure of Magic Metal Clusters and Cluster Assemblies.- Stability of Molecules and Clusters Studied Through First-Principles Total Energy Calculations.- Adsorption on Clusters.- Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: NanAl (n = 1-10).- Lyapunov Exponent at the Melting Transition in Small Ni Clusters.- Monte Carlo Studies of Argon Clusters Confined in Zeolites.- Structure-Property Relation in Oxide Nanoparticles.- Nanoparticles of II-VI Semiconductors.- Cu Doped ZnO Quantum Dots: Intrinsic and Extrinsic Luminescence.- Carrier Dynamics in Porous and Nanocrystalline Silicon.- Anodisation Time Dependence of Photoluminiscence Properties of

The contributions to this volume have been written by leading experts on problems related to developing a fundamental understanding of alloy phase diagrams, intermetallics, defects in semiconductors, surface phenomena, clusters, nanomaterials, phase transitions, and mechanical behaviour of materials, which represent some of the emerging directions in the development and design of novel materials.