Search results for "CASTEP"
showing 2 items of 2 documents
Atomic scale DFT simulations of point defects in uranium nitride
2007
Atomic scale density functional calculations are used to predict the behaviour of defects in uranium mononitride (UN). Two different density functional codes (VASP and CASTEP) were employed with supercells containing from 8 to 250 atoms (providing a significant range of defect concentrations). Schottky and nitrogen Frenkel point defect formation energies, local lattice relaxations and overall lattice parameter change, as well as the defect induced electronic density redistribution, are discussed.
First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals
2011
Abstract Energy band dispersion calculations have been performed for Ag 2 CdI 4 superionic within a framework of local density approximation (Perdew–Zunger parameterization) exploiting the first-principles CASTEP computer code. The ab-initio electronic structure simulations were performed for both ( I 4 and I 42 m ) types of e -Ag 2 CdI 4 crystalline structures. Principal optical functions as well as the density of electronic states in the spectral range of inter-band optical transitions (2.5 eV–20 eV) were determined. Theoretically calculated absorption coefficients derived from the obtained band structure are compared with appropriate experimental data.