²é¿´: 2731  |  »Ø¸´: 26

frank_zhan

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÌÖÂÛ¡¿abint¼ÆËãZnO´øÏ¶²îµÄÌ«´ó ÒÑÓÐ12È˲ÎÓë

ÎÒÓÃAbinit¼ÆËãZnOµÄ´øÏ¶²îµÄÌ«´ó¡£¼ÆËãµÄ´øÏ¶²Å1.1×óÓÒ¡£ÊµÑéÖµÓ¦¸ÃÊÇÔÚ3.3ev¡£¿´Ñù×ÓDFTȷʵ²»ÊʺϼÆËã°ëµ¼ÌåµÄ´øÏ¶¡£

[ Last edited by zzy870720z on 2011-1-24 at 20:16 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

frank_zhan,zy2zhan@gmail.com
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

xiaohunhun

ľ³æ (ÖøÃûдÊÖ)

ɺº÷µº»ì»ì,СԪ¼ÒÀÏÄ©

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): лл·ÖÏí£¬ºÇºÇ£¬ÊǺܲ»´íÁË£¬Ó¦¸ÃÓÃGW·½·¨ÊÔÊÔ 2011-01-24 20:59:13
MS¼ÆËãµÄÊÇ0.73£¬Ðֵܣ¬abintµÄ½á¹ûÒѾ­ºÃºÜ¶àÁË¡£
1.ÌìÌì´óÄԷ籩ºÜÖØÒª¡£2.Õâ¸öÊÀ½ç×î¿ÉŵIJ»ÊǺܶàÈ˱ÈÄãÅ£±Æ£¬¶øÊDZÈÄãÅ£±ÆµÄÈË»¹±ÈÄãŬÁ¦£¡3.If you don't run fast,you will get trampled
5Â¥2011-01-24 20:15:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cos60

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): Êǵģ¬Ð»Ð»½»Á÷ 2011-01-24 20:59:27
Ã²ËÆ Èç¹ûDFTËãµÄ½á¹ûÊÇ3.3eV, ²ÅÓÐÎÊÌâ°É
6Â¥2011-01-24 20:42:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zzy870720z

ÈÙÓþ°æÖ÷ (ÎÄ̳¾«Ó¢)

ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷ÓÅÐã°æÖ÷

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ellsaking(½ð±Ò+2): лл½»Á÷¾­Ñé 2011-01-25 14:09:02
DFTµÍ¹À´øÏ¶ÊÇÒ»¸öÀÏÎÊÌâÁË
ZnOÊÇÒ»¸öDFT¼ÆËã´øÏ¶²»×¼È·µÄÒ»¸öµäÐÍ·¶Àý
ÕýÈçÂ¥ÉÏËù˵µÄ£¬Èç¹ûÄãÓñê×¼DFT¼ÆËã׼ȷÁ˲ÅÊÇÓÐÎÊÌâ
²»ÊÇËùÓÃGW·½·¨¼ÆËãÄܹ»Ïà¶Ô׼ȷЩ£¬¿ÉÒÔÊÔÊÔ
²©Ñ§¡¢ÉóÎÊ¡¢É÷˼¡¢Ã÷±æ¡¢óÆÑ§
7Â¥2011-01-24 21:02:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷£¬Ó¦¸ÃûÓÐÎÊÌ⣬DFTµÍ¹À´øÏ¶ÊÇÒ»¸öÀÏÎÊÌâÁË£¬ZnOÊÇÒ»¸öDFT¼ÆËã´øÏ¶µÄÒ»¸öµäÐÍ·¶Àý£¬¼ÆËãºÜ²»×¼È· 2011-01-24 20:58:32
ZnOÓ¦¸ÃÓкܶàÈËËã¹ýÁË£¬²éϱðÈ˵ļÆËã½á¹û£¬¿´×Ô¼ºµÄ¼ÆËãÊDz»ÊÇÓÐÎÊÌâ
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
2Â¥2011-01-24 17:13:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

frank_zhan

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by sunyang1988 at 2011-01-24 17:13:42:
ZnOÓ¦¸ÃÓкܶàÈËËã¹ýÁË£¬²éϱðÈ˵ļÆËã½á¹û£¬¿´×Ô¼ºµÄ¼ÆËãÊDz»ÊÇÓÐÎÊÌâ

²ÉÓÃDFTµÄ¼ÆËãµÄ½á¹ûºÃÏñûÓзdz£ºÃµÄ¡£
frank_zhan,zy2zhan@gmail.com
3Â¥2011-01-24 17:29:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sunyang1988

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÕâÑù°¡£¬²»¹ýÕâ¸ö²î¾àÓеã´óÁË
ÐÄÖ®ËùÏòÎÞ¾åÎÞ»Ú
4Â¥2011-01-24 17:33:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

frank_zhan

½ð³æ (ÕýʽдÊÖ)

¡ï
zzy870720z(½ð±Ò+1): лл·ÖÏí£¬ºÇºÇ£¬¿´ÆðÀ´DFT×öZnO»¹ÊDz»ºÃ 2011-01-25 08:58:32
ÒýÓûØÌû:
Originally posted by zzy870720z at 2011-01-24 21:02:27:
DFTµÍ¹À´øÏ¶ÊÇÒ»¸öÀÏÎÊÌâÁË
ZnOÊÇÒ»¸öDFT¼ÆËã´øÏ¶²»×¼È·µÄÒ»¸öµäÐÍ·¶Àý
ÕýÈçÂ¥ÉÏËù˵µÄ£¬Èç¹ûÄãÓñê×¼DFT¼ÆËã׼ȷÁ˲ÅÊÇÓÐÎÊÌâ
²»ÊÇËùÓÃGW·½·¨¼ÆËãÄܹ»Ïà¶Ô׼ȷЩ£¬¿ÉÒÔÊÔÊÔ

GWÒѾ­ÊÔ¹ýÁË£¬Ñ¡ÓÃHatree-Fock¼ÆËãµÃµ½µÄ´øÏ¶´ïµ½5.4eV£¬²»Ñ¡ÓÃHFµÄGWÐÞÕýµÄ½á¹û±ä»¯²»´ó¡£
frank_zhan,zy2zhan@gmail.com
8Â¥2011-01-24 22:55:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lzl8181

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

µ¥Éíä¯ÀÀºº

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
zzy870720z(½ð±Ò+1): лл½»Á÷¾­Ñ飬¹À¼ÆZnOÊǸö´óÎÊÌâ 2011-01-25 08:58:57
°¦£¬¶ÔMS¼ÆËãZNOºÜÎÞÓֱ½Óµ÷ÓÃMS4.1µÄÊý¾ÝÓÅ»¯£¬½á¹û°Ñ¼ü½ÇÓÅ»¯³ÉÁËÖ±½Ç£¬LDA£¬GGA¶¼²»¶Ô£¬¼ÆËãÉù×Ó¸üÊÇÀëÆ×µÄÒªÃü£¡
°æÈ¨Ø¿ÓУ¬µÁÓò»¾¿£¡
9Â¥2011-01-25 08:36:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yy08

ľ³æ (ÖøÃûдÊÖ)

PHD

¡ï
zhang668(½ð±Ò+1): ¶àл½»Á÷ 2011-02-23 22:24:40
ÓÃgwÐÞÕý¿´¿´
¿ÆÑв¢¿ìÀÖ×Å
10Â¥2011-01-25 15:19:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ frank_zhan µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 3/150 2026-03-19 23:58 by 23Postgrad
[¿¼ÑÐ] 288Çóµ÷¼Á +15 ÓÚº£º£º£º£ 2026-03-19 15/750 2026-03-19 22:41 by ѧԱ8dgXkO
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +14 enenenhui 2026-03-13 15/750 2026-03-19 21:53 by allen-yin
[¿¼ÑÐ] ÕÐÊÕµ÷¼Á˶ʿ +4 lidianxing 2026-03-19 10/500 2026-03-19 16:05 by Óà÷ëÓà
[¿¼ÑÐ] 271²ÄÁϹ¤³ÌÇóµ÷¼Á +6 .6lL 2026-03-18 6/300 2026-03-19 15:41 by haoshis
[¿¼ÑÐ] ²ÄÁÏ080500µ÷¼ÁÇóÊÕÁô +4 Ò»¿Åmeteor 2026-03-13 4/200 2026-03-19 10:32 by 30660438
[¿¼ÑÐ] 0817µ÷¼Á +3 ûÓдð°¸_ 2026-03-14 3/150 2026-03-19 09:51 by Xu de nuo
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á +4 ÊØºòϦÑôCF 2026-03-18 4/200 2026-03-18 22:16 by li123456789.
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +4 ²Ä»¯ÖðÃÎÈË 2026-03-18 4/200 2026-03-18 14:22 by 007_lilei
[¿¼ÑÐ] 312Çóµ÷¼Á +8 İå·Ï£ 2026-03-16 9/450 2026-03-18 12:39 by Linda Hu
[¿¼ÑÐ] 0854£¬¼ÆËã»úÀàÕÐÊÕµ÷¼Á +3 ºúÀ±ÌÀ·ÅÌÇ 2026-03-15 6/300 2026-03-18 12:09 by Éϰ¶Éϰ¶¡­¡­..
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[»ù½ðÉêÇë] ±»ÎÒÑÔÖУºÐÂÄ£°å²»Ç¿µ÷¸ñʽÁË£¬¼Ùר¼Ò¿ªÊ¼¹Ü¸ñʽÁË +4 beefly 2026-03-14 4/200 2026-03-17 22:04 by »ÆÄñÓÚ·ÉChao
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] ÓÐûÓеÀÌú/ÍÁľµÄÏëµ÷¼ÁÄÏÁÖ£¬¸ø×Ô¼ºÕÐʦµÜÖС« +3 TqlXswl 2026-03-16 7/350 2026-03-17 15:23 by TqlXswl
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ä¿ya_~ 2026-03-17 5/250 2026-03-17 09:25 by Winj1e
[¿¼ÑÐ] 278Çóµ÷¼Á +3 Yy7400 2026-03-13 3/150 2026-03-17 08:24 by laoshidan
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] 0856Çóµ÷¼Á +3 ÁõÃÎ΢ 2026-03-15 3/150 2026-03-16 10:00 by houyaoxu
[¿¼ÑÐ] 070305Çóµ÷¼Á +3 mlpqaz03 2026-03-14 4/200 2026-03-15 11:04 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û