Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

This paper presents a comprehensive review of the application of molecular dynamics
simulation in concrete research. The study addresses the background and significance of …

Phase-change materials are of immense importance for optical recording and computer
memory, but the structure of the amorphous phases and the nature of the phase transition in …

The concept of hypervalency emerged as a notion for chemical bonding in molecules to
explain the atomic coordination in hypervalent molecules that violates the electron-octet …

Atomic mean-square displacements for frequencies above 10 11 Hz have been determined
from neutron time-of-flight data in the glassy, liquid and crystalline phase of selenium. As in …

Photostructural change in amorphous selenium has been studied in situ by extended x-ray-
absorption fine structure at 30 K. The essential features of the amorphous state are in …

We report on a detailed, temperature-dependent, off-resonant Raman scattering study of
glassy and supercooled selenium. Raman spectra in the frequency regime of the first-order …

Using molecular dynamics (MD) with classical interaction potentials we present calculations
of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and …

An explanation for p-type conductivity in amorphous chalcogenides is given based on the
role played by lone-pair electrons and charged defects. Valency alternation results in …

Much progress has been made over a long period, spanning more than a century, in
understanding the atomic arrangement on various length scales of non-crystalline …