supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010);the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066,[2009]06 and [2010]2146);the Project of Aiding Elites’ Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42)
This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. Th...
supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010);the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066 and [2009]06);the project of Aiding Elites’ Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42)
This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory. Using ...