Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1717  |  »Ø¸´: 14
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

xgquanjun

ľ³æ (ÕýʽдÊÖ)

¶¥
Ö±µ½¸ßÊֵijöÏÖ
11Â¥2008-12-16 14:40:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

effi903

Í­³æ (СÓÐÃûÆø)

Esurf =(Eslab- nEbulk)/A;
where Esurf is the surface energy, Eslab the total energy
per repeated slab supercell, Ebulk the energy per unit cell
in the bulk, n the number of unit cells and A the total
surface area per repeated unit.
12Â¥2008-12-16 14:57:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yongyong2050

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
Originally posted by xgquanjun at 2008-12-15 16:52:
ÇëÎÊ6Â¥
ÎÒ°´ÄãµÄ·½Ê½¼ÆËãµÄTiO2¾§ÌåµÄ±íÃæÄÜÊÇ-106 eV
¿ÉÊÇÎÒ¿´ÎÄÏ×Ò»°ã¼ÆËãµÄTiO2¾§ÌåµÄ±íÃæÄÜÊÇ -21eV
Ôõô Ïà²îÕâô´óÄØ£¿
ÇëÎÊΪʲô£¬ÊÇʲôԭÒòѽ£¿
Pseudo atomic calculation performed for O 2s2  ...

ÎÒÏÂÔØÁË´´ÌڵĹØÓÚMSµÄ½²×ù£¬ÔÚ½²×ùÀïÃæÓÐÈ˺ÃÏñÎÊÁËÕâ¸öÎÊÌ⣬Ö÷½²ÈË˵²»Í¬µÄÈí¼þºÍ·½·¨×÷³öµÄ½á¹û²»¾ßÓпɱȽÏÐÔ£¬Ö»ÓÐÓúÍÎÄÏ×ÉÏÒ»ÑùµÄ·½·¨½øÐмÆËã·ÖÎöºóµÄ½á¹û£¬²ÅÄܺÍÎÄÏ×ÖеĽá¹ûÏà±È½Ï~~~~~
13Â¥2008-12-16 15:49:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

chensxxy

Ìú¸Ëľ³æ (ÕýʽдÊÖ)

QQ120427182
½»Á÷½»Á÷.żҲÔÚÄ£Äâ±íÃæ
×ð³ç×ÔÈ»£¬¾´Î·ÉúÃü£¡
14Â¥2008-12-16 17:44:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÀÖÀÖ9138

Òø³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
my advice£º
    Esurf = (Eslab − N x Ebulk)/2A
      Eslab£ºtotal energy of the slab
      N: the numeber of the unit cell in the slab
      Ebulk: the energy of the unit cell
      A: the acreage of the surface, you can use the parameter axb
²©Ñ§óÆÖ¾£¬¸ñÎïÃ÷µÂ
15Â¥2009-08-20 15:49:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ xgquanjun µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏר˶(0856) 339·ÖÇóµ÷¼Á +14 ¹þ¹þ¹þ¶ì¹þ¹þ¹þ 2026-04-05 14/700 2026-04-07 22:02 by lijunpoly
[¿¼ÑÐ] 085602»¯Ñ§¹¤³Ì268·Ö¶×µ÷¼Á +13 ÔÂÕÕ»¨ÁÖ¡£ 2026-04-01 13/650 2026-04-07 17:23 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ²ÄÁÏ¿¼ÑÐÇóµ÷¼Á×Ü·Ö280 +23 mkjlz1 2026-04-06 26/1300 2026-04-07 15:58 by °¡¿¡£¡
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó£¬³õÊÔ329£¬Çó»·¾³¿ÆÑ§Ó빤³Ìµ÷¼Á£¡ +10 ÓàδÐÁ 2026-04-06 10/500 2026-04-07 15:44 by Éϰ¶¿ì¿ì
[¿¼ÑÐ] 071000ÉúÎïѧµ÷¼Á +7 À­ÌáÌÒ 2026-04-06 7/350 2026-04-06 18:55 by 52305043001
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤´óѧ-085601²ÄÁϹ¤³Ì£¨×¨Ë¶£©-×Ü·Ö353Çóµ÷¼Á +3 2626262626li 2026-04-02 3/150 2026-04-06 09:08 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 22408 ×Ü·Ö320£¬Ò»ÆªÂÛÎĶþ×÷£¬Á½¸ö¹úÈý£¬Çóµ÷¼Á +3 Leomulufu 2026-04-04 5/250 2026-04-05 19:04 by chongya
[¿¼ÑÐ] 326Çóµ÷¼Á +3 ¹ËÈô¸¡Éú 2026-04-05 3/150 2026-04-05 18:32 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 0860 Çóµ÷¼Á Ò»Ö¾Ô¸¹ú¿Æ´ó 348 ·Ö +3 WiiiP 2026-04-03 3/150 2026-04-05 17:43 by Ecowxq666£¡
[¿¼ÑÐ] Ò»Ö¾Ô¸µç×ӿƼ¼´óѧ085600²ÄÁÏÓ뻯¹¤ 329·ÖÇóµ÷¼Á +10 Naiko 2026-04-04 10/500 2026-04-05 09:40 by sam3303
[¿¼ÑÐ] 278Çóµ÷¼Á +14 ·¶æÃÄÈ 2026-04-04 15/750 2026-04-04 22:15 by lqwchd
[¿¼ÑÐ] 321Çóµ÷¼Á +13 ÈÏÕæÇóÉÏѧ 2026-04-02 13/650 2026-04-04 18:23 by macy2011
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì¿¼ÑÐ +10 Õü¾ÈÆ¤ÌØÍÐÏÈÉú 2026-04-02 10/500 2026-04-03 23:57 by userper
[¿¼ÑÐ] 295Çóµ÷¼Á +3 ÉÐټѽ 2026-04-03 4/200 2026-04-03 21:23 by zhq0425
[¿¼ÑÐ] 315Çóµ÷¼Á +6 ˳Àí³ÉÕÅ 2026-04-03 8/400 2026-04-03 14:04 by °ÙÁéͯ888
[¿¼ÑÐ] 285Çóµ÷¼Á +7 AZMK 2026-04-02 9/450 2026-04-03 11:12 by wanwan00
[¿¼ÑÐ] 372·Ö²ÄÁÏÓ뻯¹¤£¨085600£©Ò»Ö¾Ô¸ºþÄÏ´óѧÇóµ÷¼Á +5 À¶¼ãƬ 2026-04-02 6/300 2026-04-02 21:37 by dongzh2009
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏÃÃÅ´óѧ»¯Ñ§¹¤³Ì£¨×¨Ë¶£©-Êý¶þÓ¢¶þ406·Ö-Çóµ÷¼Á +5 Ïô󻯹¤ 2026-04-01 5/250 2026-04-02 10:03 by jp9609
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û