%0 Journal Article %A G. P. Abdel Rahim and M. María Guadalupe Moreno Armenta and Jairo Arbey Rodriguez %D 2015 %J International Journal of Environmental and Ecological Engineering %B World Academy of Science, Engineering and Technology %I Open Science Index 101, 2015 %T First-Principles Investigation of the Structural and Electronic Properties of Mg1-xBixO %U https://publications.waset.org/pdf/10001452 %V 101 %X We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende (ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite) phases. We calculated. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). %P 572 - 578