- Nothing amuses more harmlessly than computation and nothing is oftener applicable to real business or speculative enquiries. A thousand stories which the ignorant tell, and believe, die away at once, when the computist takes them in his grip.
- Samuel Johnson
CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. In particular it has a wide range of spectroscopic features that link directly to experiment, such as infra-red and Raman spectroscopies, NMR, and core level spectra.
2014 Workshop in Oxford
The CASTEP developers will hold a hands-on workshop 18th-22nd August in Oxford. There will be a particular focus on Nuclear Magnetic Resonance (NMR) and vibrational (IR, Raman, INS) spectroscopies as well as Ab-initio Random Structure Searching (AIRSS). Workshop2014
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Thermoelectric materials are found in applications from waste energy recovery to solid-state refrigeration. Their performance is characterised by a figure-of-merit which is inversely proportional to thermal conductivity, and is highest in materials with low-frequency, anharmonic "rattler" modes. A joint experimental and computational investigation of the phonon spectrum of sodium cobaltate reveals low frequency Einstein-like modes with small dispersion across the Brillouin Zone. ref.