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We considered a nearly cubic 22 ¡Á 22 ¡Á 1 supercell (96 atoms) to model B-doped bulk anatase. The optimized bulk lattice parameters were taken from previous PBE (a ) 3.786 Å and c ) 9.737 Å 44 and B3LYP (a ) 3.776 Å and c ) 9.866Å calculations.45 Full-geometry optimization was performeduntil the largest component of the ionic forces was less than 1 ¡Á 10-4 au (PBE) or 5 ¡Á 10-4 au (hybrid functionals). In order to identify the presence of both global and local minima, we have considered various starting points for the optimization by manually distorting the structure and then letting the system completely relax. The k-space sampling was restricted to the ¦£-point. The CRYSTAL densities of states (DOS) have been obtained with a 36 k-points mesh. For the paramagnetic defects, the hyperfine interactions of Çë´ó¼Ò¿´¿´Ï»®ÏßÉÏÃæÌ¸µ½µÄÕâ¾ä»°Êǽ²µÄʲô²ÎÊýÉèÖð¡ [ Last edited by guolianshun on 2010-10-8 at 11:14 ] |
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44 and B3LYP (a ) 3.776 Å and c ) 9.866
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