Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2002
The high-pressure alpha/beta phase transition in lead sulphide (PbS): X-ray powder diffraction and quantum mechanical calculations
K. Knorr, L. Ehm, M. Hytha +2
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calc…
cond-mat.mtrl-sci1999
Direct ab initio calculation of the dynamical matrix
Marek Hytha, Antonin Simunek
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivative…