In this section
@article{Bailey:2010:1/012004,
author = {Bailey, CL and Liborio, L and Mallia, G and Tomi, S and Harrison, NM},
doi = {1/012004},
journal = {Journal of Physics: Conference Series},
title = {Calculating charged defects using CRYSTAL},
url = {http://dx.doi.org/10.1088/1742-6596/242/1/012004},
volume = {242},
year = {2010}
}
TY - JOUR
AB - The methodology for the calculation of charged defects using the CRYSTAL program is discussed. Two example calculations are used to illustrate the methodology: He+ ions in a vacuum and two intrinsic charged defects, Cu vacancies and Ga substitution for Cu, in the chalcopyrite CuGaS2. © 2010 IOP Publishing Ltd.
AU - Bailey,CL
AU - Liborio,L
AU - Mallia,G
AU - Tomi,S
AU - Harrison,NM
DO - 1/012004
PY - 2010///
SN - 1742-6588
TI - Calculating charged defects using CRYSTAL
T2 - Journal of Physics: Conference Series
UR - http://dx.doi.org/10.1088/1742-6596/242/1/012004
VL - 242
ER -
