| ²é¿´: 1168 | »Ø¸´: 3 | |||
guolianshunͳæ (ÖøÃûдÊÖ)
|
[½»Á÷]
¡¾ÇóÖú¡¿ÏÂÃæauÊÇʲôÒâ˼°¡ ÒÑÓÐ3È˲ÎÓë
|
|
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 ] |
» ²ÂÄãϲ»¶
Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
ר˶304ÕÒµ÷¼Á£¬Ò»Ïß³ÇÊÐ×îºÃ
ÒѾÓÐ3È˻ظ´
Ò»Ö¾Ô¸ÄϺ½£¬ÊýһӢһѧ˶317Çóµ÷¼Á£¡£¡
ÒѾÓÐ6È˻ظ´
295Çóµ÷¼Á
ÒѾÓÐ12È˻ظ´
285Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
²ÄÁÏÇóµ÷¼Á
ÒѾÓÐ12È˻ظ´
0703»¯Ñ§µ÷¼Á325·Ö
ÒѾÓÐ13È˻ظ´
08600ÉúÎïÓëÒ½Ò©-327
ÒѾÓÐ8È˻ظ´
µ÷¼Á
ÒѾÓÐ10È˻ظ´
085600²ÄÁÏÓ뻯¹¤301·ÖÇóµ÷¼ÁԺУ
ÒѾÓÐ15È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
JACS×îÐÂһƪ¹ØÓÚAu/P25µÄÎÄÏ×£¨2012/3/27£©
ÒѾÓÐ31È˻ظ´
ÇóÖú ¸÷λ³æÓÑ ÏÂÃæÒ»¶Î»°ÊÇʲôÒâ˼
ÒѾÓÐ6È˻ظ´
ÎÒµÄÒÇÆ÷µÄµçÁ÷±í£¬±íÏÂÃæÐ´¸ö200±ÈÎ壬ÕâÊÇʲôÒâ˼°¡£¬
ÒѾÓÐ5È˻ظ´
Çë°ïÖú·ÒëһϠÏÂÃæÕâ¶ÎÊÇʲôÒâ˼°¡
ÒѾÓÐ4È˻ظ´
¡¾ÕûÀí¡¿½ñÌìÕûÀíÓ²ÅÌÉϵÄ×ÊÁÏ£¬Å¼È»·¢ÏֵĺÃÍæµÄС¶«Î÷¾ÍÖ±½Ó·¢ÉÏÀ´°É
ÒѾÓÐ105È˻ظ´
¡¾ÌÖÂÛ¡¿AuÖÆ±¸¹ý³ÌÖз¢ÏÖ¸öÎÊÌâºÜÓÐÒâ˼£¨¸½ÉÏTEMÁ£¾¶·Ö²¼Í³¼ÆÍ¼£©
ÒѾÓÐ24È˻ظ´
cash_ms
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 7 (Ó×¶ùÔ°)
- ½ð±Ò: 2842.8
- É¢½ð: 74
- ºì»¨: 2
- Ìû×Ó: 856
- ÔÚÏß: 507.6Сʱ
- ³æºÅ: 801840
- ×¢²á: 2009-07-01
- רҵ: Ì¼ËØ²ÄÁÏÓ볬Ӳ²ÄÁÏ
¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):лл»Ø¸´£¡ 2010-10-08 12:25:06
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
cenwanglai(½ð±Ò+1):лл»Ø¸´£¡ 2010-10-08 12:25:06
|
auÒ²ÊǵÄÒ»¸öµ¥Î»¡£ÊÇÒ»¸öÔ×Óµ¥Î»¡£ 1au=1 a.u.£¨ÄÜÁ¿£©= 1 Hartree = mee4/((4¦Ð¦Å0)2ħ2) = 27.2114 eV |
2Â¥2010-10-08 11:14:51
fzx2008
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 9
- Ó¦Öú: 272 (´óѧÉú)
- ¹ó±ö: 1.045
- ½ð±Ò: 21814.1
- É¢½ð: 710
- ºì»¨: 33
- ɳ·¢: 1
- Ìû×Ó: 1808
- ÔÚÏß: 1601Сʱ
- ³æºÅ: 621341
- ×¢²á: 2008-10-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ym23(½ð±Ò+1):»¶Ó³£À´½»Á÷ 2010-10-08 13:56:12
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ym23(½ð±Ò+1):»¶Ó³£À´½»Á÷ 2010-10-08 13:56:12
|
ÒâΪÔ×Óµ¥Î» atomic unit »ºáÏߵĵط½ÊÇÖ¸£ºÓÅ»¯Ê±Á¦µÄÊÕÁ²±ê×¼ 1x10-4 Hartree/Bohr £¨PBEØÍÊÆ£© |
3Â¥2010-10-08 13:47:28
guolianshun
ͳæ (ÖøÃûдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 52.4
- É¢½ð: 193
- ºì»¨: 61
- Ìû×Ó: 1404
- ÔÚÏß: 231.2Сʱ
- ³æºÅ: 979838
- ×¢²á: 2010-03-23
- ÐÔ±ð: GG
- רҵ: ÎÞ»ú²ÄÁÏ»¯Ñ§
4Â¥2010-10-08 14:54:15














44 and B3LYP (a ) 3.776 Å and c ) 9.866
»Ø¸´´ËÂ¥