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Full Description
Structural stability is of fundamental importance in
materials science. Up-to-date information on the theoretical
aspects of phase stability of materials is contained in this
volume. Most of the first-principles calculations are based
on the local-density approximation (LDA). In contrast, this
volume contains very recent results of "going beyond LDA",
such as the density gradient expansion and the quantum
Monte-Carlomethod.
Following the recently introduced theoretical methods for
the calculation of interatomic potentials, forces acting on
atoms and total energies such as the Car-Parrinello, the
effective-medium and the bond-ordermethod, attempts have
been made to develop even more sophisticated methods such as
the order-N method in electronic-structure calculations. The
present status of these methods and their application to
real systems are described.
In addition, in order to study the phase stability atfinite
temperatures, the microscopic calculations have to be
combined with statistical treatment of the systems to
describe, e.g. order-disorder transitions on the Si(001)
surface or alloy phase diagrams. This book contains examples
for this type of calculations.
Contents
I New Developments in Methodology.- Parallel Computing and Order-N Methods.- Ab Initio Effective-Medium Theory for Al (With 2 Figures).- Angular-Dependent Many-Atom Bond-Order Potentials (With 4 Figures).- Augmented-Plane-Wave Force Calculations for Transition-Metal Systems.- Structural Optimization with the KKR Method and Its Application to Interstitial Impurities in Mg (With 7 Figures).- II Applications to Defects, Clusters and Surfaces.- Conjugate-Gradient Total-Energy Minimization: Defects in Silicon (With 6 Figures).- Structural Trends in Clusters and Disordered Systems (With 5 Figures).- Order-Disorder Phase Transition on the Si(001) Surface (With 5 Figures).- First-Principles Structural Optimization of the Al/Si Surface (With 5 Figures).- Alkali-Metal Adsorption on the Si(001) Surface (With 7 Figures).- Structural and Vibrational Properties of Alkali Overlayers on Metals (With 4 Figures).- Atomic and Electronic Structure of Some Exotic Surfaces Revealed by Scanning Tunneling Microscopy (With 10 Figures).- III Phase Stability and Kinetics in Alloys and Compounds.- Order and Phase Stability in Alloys (With 4 Figures).- From Electronic Structure to Phase Diagrams (With 6 Figures).- Phase Diagram for Long Period Stacking Variants (With 1 Figure).- Kinetic Study of an Alloy Phase by the Path Probability Method (With 6 Figures).- IV Beyond the Local-Density Approximation.- Correlated Wavefunction Quantum Monte-Carlo Approach to Solids (With 5 Figures).- Quantum Monte-Carlo Calculations on Real Materials (With 2 Figures).- Application of GGA to a Study of Structural and Magnetic Properties of 3d Transition Metals (With 6 Figures).- Metal-Insulator Transition in Ni Compounds (With 7 Figures).- Index of Contributors.
