Znn3bq.jpeg
²é¿´: 1206  |  »Ø¸´: 9
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

abcy618

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿CastapËãÄÜ´ø½á¹¹µÄÎÊÌâ

×î½üÓÃMSµÄcastapËãcdSµÄÄÜ´ø½á¹¹
·¢Ï֯伯Ëã³öµÄband gapΪ1.23ev
ƽʱ²éµ½µÄcdSµÄ½û´ø¿í¶ÈΪ2.4ev×óÓÒ
ºóÀ´ÎÒÓÖ¼ÆËãÁËsiÖ®ÀàµÄ°ëµ¼ÌåµÄ½û´ø¿í¶È·¢ÏÖ½á¹û¶¼Ô¼ÎªÊµ¼ÊµÄÒ»°ë¡£
ÕâÊÇÔõô»ØÊÂÄØ£¿
¸÷λ´óϺ°ïæ½â¾ö¹þ¡£²ÎÊýÉèÖôíÎóô£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÉϵÛϲ»¶ÖÀ÷»×Ó
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

abcy618

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by css8170 at 2010-03-28 19:51:28:
CASTEP¶ÔÄÜ´ø¼ÆËãµÄÎó²îÊÇÒ»ÖÖϵͳÎó²î£¬¼´·½·¨±¾Éí´æÔÚµÄȱÏÝ´øÀ´µÄÎó²î£¬Òò´ËCASTEP¼ÆËãµÃµ½µÄÄÜ϶ֻÄÜ×÷Ϊ¶¨ÐԱȽϵÄÒÀ¾Ý£¬¸ü¾«È·µÄÄÜ´ø¼ÆËãÐèÒªDFT+U·½·¨¡£

Ðֵܣ¬DFT+UÔÚMSÖÐÓÐÕâÖÖ·½·¨Ã´£¿ÄãÓõÄʲôÈí¼þ¼ÆËãµÄ°¢£¿Ð»Ð»¡£¡£¡£
ÎÒÏÖÔÚÓÃB3LYP¼ÆËã
ÉϵÛϲ»¶ÖÀ÷»×Ó
5Â¥2010-03-29 11:15:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

css8170

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
aylayl08(½ð±Ò+1):лл½â´ð 2010-03-29 07:57
CASTEP¶ÔÄÜ´ø¼ÆËãµÄÎó²îÊÇÒ»ÖÖϵͳÎó²î£¬¼´·½·¨±¾Éí´æÔÚµÄȱÏÝ´øÀ´µÄÎó²î£¬Òò´ËCASTEP¼ÆËãµÃµ½µÄÄÜ϶ֻÄÜ×÷Ϊ¶¨ÐԱȽϵÄÒÀ¾Ý£¬¸ü¾«È·µÄÄÜ´ø¼ÆËãÐèÒªDFT+U·½·¨¡£
2Â¥2010-03-28 19:51:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

carlaty

½ð³æ (ÕýʽдÊÖ)

¡ï
aylayl08(½ð±Ò+1):лл½â´ð 2010-03-29 07:58
LDA»áµÍ¹À½û´ø¿í¶È£¬30%-50%µÄÎó²î¶¼¼û¹ý
GeÉõÖÁ¿ÉÒÔËã³öÀ´½û´ø¿í¶ÈΪ0

[ Last edited by carlaty on 2010-3-28 at 22:24 ]
3Â¥2010-03-28 22:23:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zxinxin

½ð³æ (СÓÐÃûÆø)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
gavinliu7390(½ð±Ò+1):xiexie! 2010-03-29 08:35
²ÉÓÃØÍÊÆ¼ÆËã  Ò»°ãGGA ½»»»¹ØÁª·½·¨µÃµ½µÄÄÜ´ø´øÏ¶»á±»µÍ¹À
4Â¥2010-03-29 07:49:40
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 083200 305·Ö Çó¶þÂÖµ÷¼Á ²»½ÓÊÜ¿çרҵ +3 Claireyyyy 2026-04-09 3/150 2026-04-09 23:17 by xiaohe123
[¿¼ÑÐ] ²ÄÁϸ´ÊÔÇóµ÷¼Á +16 xhhdjdjsjks 2026-04-09 16/800 2026-04-09 20:56 by bljnqdcc
[¿¼ÑÐ] 305Çóµ÷¼Á +4 77Qi 2026-04-07 4/200 2026-04-09 17:27 by wp06
[¿¼ÑÐ] 348Çóµ÷¼Á +3 candyyyi 2026-04-09 3/150 2026-04-09 17:20 by ¶ÎΰÑÞ
[¿¼ÑÐ] ¿¼ÑжþÂÖµ÷¼Á +5 ¹ÊÈË?? 2026-04-09 5/250 2026-04-09 16:44 by 271179835
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄÏ´óѧÉúÎïѧѧ˶344 ÇóÉúÎïѧÏà¹Øµ÷¼Á/ÉúÎïÓëÒ½Ò© +7 ³¬È˲»»á·É@ 2026-04-08 7/350 2026-04-09 09:35 by gong120082
[¿¼ÑÐ] Çóµ÷¼Á +7 chenxrlkx 2026-04-05 9/450 2026-04-09 09:04 by wj165256
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á 348·Ö +14 °¦ÎÒ³¬ÕæÃ»ÕÐÁË 2026-04-06 15/750 2026-04-08 19:16 by ÎÒ¼õ·Ê1
[¿¼ÑÐ] 274Çóµ÷¼ÁÇóµ÷¼Á +10 Jachenbingoo 2026-04-06 13/650 2026-04-08 14:25 by zhq0425
[¿¼ÑÐ] µ÷¼Á +4 mcbbc 2026-04-06 5/250 2026-04-07 12:33 by upczlm1989
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 09:25 by СºÚ²»ÅÂÄÑ
[¿¼ÑÐ] 285Çóµ÷¼Á +15 ŶßϺôo 2026-04-04 17/850 2026-04-06 23:02 by chenzhimin
[¿¼ÑÐ] µ÷¼Á Ò»Ö¾Ô¸¼ªÁÖ´óѧ357·Ö +5 .Starry. 2026-04-04 5/250 2026-04-06 09:28 by cql1109
[¿¼ÑÐ] Çóµ÷¼Áµ½0856²ÄÁϹ¤³Ì +3 ³Ì9915 2026-04-05 3/150 2026-04-05 18:15 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085501»úе¹¤³Ìר˶326·Ö£¬±¾¿Æ¼Ñľ˹´óѧ +5 ¹ËÈô¸¡Éú 2026-04-03 9/450 2026-04-05 09:57 by 1753564080
[¿¼ÑÐ] 292Çóµ÷¼Á +11 2022080213 2026-04-04 13/650 2026-04-04 18:38 by macy2011
[¿¼ÑÐ] 11408 Ò»Ö¾Ô¸Î÷µç£¬277·ÖÇóµ÷¼Á +4 zhouzhen654 2026-04-03 4/200 2026-04-04 18:10 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÅ©090401£¬268£¬Çóµ÷¼Á +5 һľÄñÈ» 2026-04-04 5/250 2026-04-04 17:07 by babysonlkd
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á +11 ÀóÏã֥ʿҬÄÌ 2026-04-03 11/550 2026-04-03 22:06 by à£à£à£0119
[¿¼ÑÐ] 320Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 3/150 2026-04-03 11:40 by ÍÁľ˶ʿÕÐÉú
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û