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.