The tight-binding method of modelling materials lies between the very accurate, very
expensive, ab initio methods and the fast but limited empirical methods. When compared …

Ninety years after Zachariasen introduced the concept of continuous random network to
describe glassy materials and fifty years after Polk presented his celebrated, patiently hand …

This five-volume handbook focuses on processing techniques, characterization methods,
and physical properties of thin films (thin layers of insulating, conducting, or semiconductor …

An algorithm for first-principles electronic-structure calculations having a computational cost
that scales linearly with the system size is presented. Our method exploits the real-space …

Materials composed of elements from the third and fifth columns of the periodic table display
a very rich behavior, with the phase diagram usually containing a metallic liquid phase and …

We report a first-principles study of the structure and energetics of the simple and split
divacancies in silicon. The formation energies are estimated to be 4.63 and 5.90 eV …

We present a non-self-consistent density-functional based construction of nonorthogonal
tight-binding (TB) matrix elements for B, N, BN, BH, and NH within the framework of the …

TIGHT-BINDING MOLECULAR DYNAMICS 1. Introduction Nowadays computer simulations
are more and more invoked in materials sci ence Page 1 Annual Reviews of Computational …

The first report of the structural parameters of amorphous GaAs produced by ion
implantation, as determined with extended x-ray absorption fine structure measurements, is …

Using the recently proposed “activation-relaxation technique,” we develop a structural model
for a-GaAs almost free of odd-membered rings, ie, wrong bonds, having an almost perfect …