| ²é¿´: 2791 | »Ø¸´: 6 | ||||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||||
Æ®ÔÚ¿ÕÖеÄÓê½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
²ôÔÓÌåϵÐγÉÄܵļÆËã
|
|||
|
¼ÆËãTiO2 Ìåϵ Ò»¸ö Sn È¡´ú Ti Ô×ÓºóµÄÐγÉÄÜ£º¸ù¾Ý£º E£¨form)=E(doped)-[E(pure)+¦ÌSn-¦ÌTi] ÆäÖÐSn ºÍ Ti µÄ»¯Ñ§ÊÆÔõô¼ÆË㣿Çë¸ßÊÖÏêϸ½â´ð¸æËßһϡ£ ÎÄÏ×Ìáʾ£º ¦ÌSn is the chemical potential of the impurity Sn taken as the free energy of one Sn atom in bulk Sn. Under equilibrium conditions, the concentration of a point defect is controlled by its formation energy, which depends on the chemical potentials of the host and impurity atoms. For TiO2, the chemical potentials of O and Ti satisfy the relationship ¦ÌTi + 2¦ÌO =¦ÌTiO2, ¦ÌO ¡Ü ¦ÌO2/2, and ¦ÌTi ¡Ü ¦ÌTi ½ðÊô. The chemical potential ¦ÌO is determined by the energy of an O2 molecule in the O-rich growth condition (corresponding to a high value of ¦ÌO). By referencing ¦ÌO to the energy of an O atom in the O2 molecule, ¦ÌTi in the Ti-rich condition (corresponding to a high value of ¦ÌTi) amounts to the energy of one Ti atom in bulk Ti. |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
MaterialStudioѧϰʹÓà | µÚÒ»ÔÀí×ÊÁÏ»ã±à |
» ²ÂÄãϲ»¶
269Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ0817»¯¹¤278·ÖÇóµ÷¼Á
ÒѾÓÐ7È˻ظ´
Ò»Ö¾Ô¸211 ³õÊÔ270·Ö Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
265Çóµ÷¼Á
ÒѾÓÐ10È˻ظ´
327Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
²ÄÁÏרҵÇóµ÷¼Á
ÒѾÓÐ9È˻ظ´
291Çóµ÷¼Á
ÒѾÓÐ7È˻ظ´
070300»¯Ñ§Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
²ÄÁÏר˶ӢһÊý¶þ306
ÒѾÓÐ8È˻ظ´
Çë½ÌÏ´ó¼Ò 2026Äê¹ú¼Ò»ù½ðÉêÇëÊÇ˫äÉóÂð£¿
ÒѾÓÐ4È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
VASP¼ÆËãµÄ²ôÔÓÌåϵ£¬ÄÜ´øÍ¼ÖÐÈçºÎ׼ȷµÄÅж¨ÔÀ´²»²ôÔÓÌåϵµÄ¼Û´ø¶¥Î»ÖÃ
ÒѾÓÐ3È˻ظ´
¹ØÓÚÐγÉÄÜÊýÖµµÄÌÖÂÛ£¬»¶Ó²ÎÓë
ÒѾÓÐ18È˻ظ´
¹ØÓÚÐγÉÄܼÆËã
ÒѾÓÐ3È˻ظ´
vasp¼ÆËãÆµÂÊ£¨ramanÐÔÖÊ£©
ÒѾÓÐ0È˻ظ´
´óÔ¼90%µÄ¼¤¹â²ÄÁ϶¼Éæ¼°Ï¡ÍÁ ÄãÄܲ»Á˽âÂ𣿡ª¡ª×ª×ÔÖйúÏ¡ÍÁÍø
ÒѾÓÐ6È˻ظ´
¹ØÓÚȱÏÝÐγÉÄܵöÎÊÌâÇóÖú
ÒѾÓÐ0È˻ظ´
ÓÃVASP¼ÆËãµÃµ½µ¥²ôÔÓºÍË«²ôÔÓµÄÐγÉÄÜ¿ÉÒԱȽÏÎȶ¨ÐÔô£¿
ÒѾÓÐ1È˻ظ´
µÚÒ»ÐÔÔÀí¼ÆËãÖдø½á¹¹Óë̬ÃܶȵÄÇé¿ö±È½Ï
ÒѾÓÐ0È˻ظ´
¹ØÓÚÐγÉÄܵļÆËã
ÒѾÓÐ9È˻ظ´
¡¾ÎÄÏ×ѧϰ¡¿Li,Na²ôÔÓZnO¿ÕѨµÄÔÓ»¯Ãܶȷºº¯¼ÆËã(PRB£¬2009)
ÒѾÓÐ21È˻ظ´
¿´¿´±ðÈ˽öÓÃVASP×öDOS¼ÆËã·¢ºÃÎÄÕ£¨Á½ÆªPRL£©
ÒѾÓÐ30È˻ظ´
¡¾2012»î¶¯Ò»¡¿Ê¯Ä«Ï©²ôÔӵĵÚÒ»ÐÔÔÀí¼ÆËã
ÒѾÓÐ1È˻ظ´
ÈçºÎ˵Ã÷²ôÔÓÌåϵµÄÎȶ¨£¿
ÒѾÓÐ2È˻ظ´
vasp¼ÆËã²ôÔÓÌåϵµÄÐγÉÄÜ
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿Çë½Ì¸ßÊÖ£ºÔÓÖÊÐγÉÄܼÆËãÎÊÌâ
ÒѾÓÐ10È˻ظ´
¡¾ÎÄÏ×ѧϰ¡¿JACSÉÏһƪ´¿DFT¼ÆËãµÄÎÄÏ×£º CI-NEB¼ÆË㣬Leuwdin²¼¾Ö·ÖÎö£¬Ì¬ÃܶȷÖÎö
ÒѾÓÐ30È˻ظ´
¡¾×ÊÔ´¡¿´ß»¯¼ÁÖÆ±¸Öнþ×Õ£¨µÈÌå»ý½þ×Õ£©²»¶Ï¸Ä½ø
ÒѾÓÐ151È˻ظ´
¡¾ÇóÖú¡¿¼ÌÐøÌÖÂÛ¹ØÓÚÐγÉÄܵÄÎÊÌâ
ÒѾÓÐ15È˻ظ´
¡¾Ô´´¡¿¹ØÓڽṹ³ÚÔ¥ÉèÖü°ÊÕÁ²ÅоÝÑ¡ÔñµÄÒ»µãÌå»á
ÒѾÓÐ140È˻ظ´
Æ®ÔÚ¿ÕÖеÄÓê
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1437.7
- É¢½ð: 2
- Ìû×Ó: 242
- ÔÚÏß: 87.4Сʱ
- ³æºÅ: 1166909
- ×¢²á: 2010-12-10
- ÐÔ±ð: MM
- רҵ: »¯¹¤ÈÈÁ¦Ñ§ºÍ»ù´¡Êý¾Ý
5Â¥2011-09-19 11:33:33
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
zzy870720z(½ð±Ò+2): ллָµã 2011-09-17 09:57:07
zzy870720z(½ð±Ò+2): ллָµã 2011-09-17 09:57:07
|
¸öÈËÈÏΪ½«SnºÍTiµÄ·½°û·ÅÈ볬°û£¬¼ÆËã×ÜÄÜÁ¿ÔÙ³ýÒÔÔ×Ó¸öÊýµÃµ½»¯Ñ§ÊÆ¡£ ÄãÌṩµÄÎÄÏ×¹ØÓÚ ¦ÌTi + 2¦ÌO =¦ÌTiO2Ò²²»ºÏÀí¡£ ¸øÄãÒ»¸ö²Î¿¼ÎÄÏ×£º First-principles calculations for defects and impurities: Applications to III-nitrides |
2Â¥2011-09-17 09:10:29
Æ®ÔÚ¿ÕÖеÄÓê
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 1437.7
- É¢½ð: 2
- Ìû×Ó: 242
- ÔÚÏß: 87.4Сʱ
- ³æºÅ: 1166909
- ×¢²á: 2010-12-10
- ÐÔ±ð: MM
- רҵ: »¯¹¤ÈÈÁ¦Ñ§ºÍ»ù´¡Êý¾Ý
3Â¥2011-09-17 16:40:08
acridine
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 11
- Ó¦Öú: 13 (СѧÉú)
- ½ð±Ò: 4901.6
- ºì»¨: 13
- Ìû×Ó: 706
- ÔÚÏß: 389.5Сʱ
- ³æºÅ: 305478
- ×¢²á: 2006-12-10
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
¡ï
mazuju028(½ð±Ò+1): лл½»Á÷ 2011-09-18 21:48:50
mazuju028(½ð±Ò+1): лл½»Á÷ 2011-09-18 21:48:50
|
ÎÒ¾õµÃÎÄÏ×Öиø³öµÄ˵Ã÷»¹ËãÏêϸ°É¡£ ÎÄÏ×µÄÒâ˼ÊÇ˵£º¸»TiµÄÇé¿öÏ£¬Ti»¯Ñ§ÊÆÊÇÌå²ÄTiÖÐÒ»¸öTiÔ×ÓµÄÄÜÁ¿£»¸»OµÄÇé¿ö£¬OµÄ»¯Ñ§ÊÆÊÇ×ÔO2ÖÐÒ»¸öOµÄÄÜÁ¿¡£ÕâÀïÉÙ˵Á˰ë¾ä»°£¬Ó¦¸ÃÓÐÌáµ½£º"ÔÚ¸»OµÄÇé¿öÏ£¬Ti»¯Ñ§ÊÆÊÇÀûÓæÌTi =¦ÌTiO2 - 2¦ÌO ¹ØÏµÀ´µÃµ½"Ö®ÀàµÄ°É¡£²»¹ýÕâЩÊÇÎÒ¸öÈ˵ÄÀí½â£¬Ç°ÃæÒ²ÓÐͬ־Ìáµ½Á˦ÌTi + 2¦ÌO =¦ÌTiO2Õâ¸ö¹ØÏµÊDz»ºÏÀí£¬¹ØÓÚÕâµãÎҾͲ»¶®ÁË¡£ |
4Â¥2011-09-18 01:11:45













»Ø¸´´ËÂ¥