Abstract
CaO is a wide band gap material yet unexplored for optoelectronics, but
which was recently proposed as a candidate for spintronics applications.
In the present work we report the results of an ab initio electronic
band structure calculation of cubic CaO using both the local-density and
the generalized gradient approximations. We performed the structural CaO
crystal optimization, and calculated its optical properties, which are
compared with the available experimental data and with other theoretical
results for the cubic CaO structure. (c) 2005 Elsevier Ltd. All rights
reserved.
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