²é¿´: 1820  |  »Ø¸´: 12
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Æ®ÔÚ¿ÕÖеÄÓê

½ð³æ (СÓÐÃûÆø)

[ÇóÖú] ¹ØÓÚTIO2 DOS ͼ

¼ÆËã´¿TiO2µÄDOS:µ¼ÈëMS ×Ô´øµÄTiO2 ¾§Ìå½á¹¹£¬½¨Á¢2*2*2³¬¾§°û£¬48¸öÔ­×Ó
¿ªÊ¼¼¸ºÎÓÅ»¯¡£ÉèÖÃÈçÏ£º
Quality:Customized
Functional:GGA PBE
¹´Ñ¡metal£¬charge:0
MoreÏîÀïConvergence toleranceµÄÉèÖÃΪ£º
Quality:fine  
Energy:1.0eµÄ-5´Î
Max.force:0.03
Max.stress:0.05
Max.displacement:0.001
Max.iterations:100
¹´Ñ¡Optimize Cell
Basis set for variable cell:Fixed Basis Quality
Compressibility:Hard
Energy Cutoff: Fine 340ev
SCF tolerance:Ultra-fine
K-point set£ºFine 3*3*4
Pseudopotentials:Ultrasoft
Pseudopotential representation:Reciprocal Space
µÃµ½ÓÅ»¯ºÃµÄ½á¹¹¼ÆËãÐÔÖÊ£¬ÉèÖò»±ä£¬µÃµ½µÄDOSͼÈçÏ£º
¸ù¾ÝÎÄÏ×Ìáʾ£º´¿TiO2DOSͼµÄµ¼´øÓ¦¸ÃÅüÁÑΪÁ½²¿·Ö£¬¿É´Ë´Î¼ÆËãµÄͼÊÇÕâÑù£¬ÊÇʲôԭÒòÄØ£¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

castepÎÊÌ⼯ºÏ

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ë®×ù

Ìú¸Ëľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
zzy870720z(½ð±Ò+2): лл½¨Òé 2011-08-11 16:07:30
Æ®ÔÚ¿ÕÖеÄÓê(½ð±Ò+3): 2011-08-11 17:56:39
ÒýÓûØÌû:
4Â¥: Originally posted by Æ®ÔÚ¿ÕÖеÄÓê at 2011-08-10 11:11:20:
ÎÒÓõÄĬÈÏÉèÖãº12.Ó¦¸ÃÉèÖÃΪ¶àÉÙÄØ£¿

ÊÔ×ÅÔö¼Ó£¬ÏÈËã¸ö20µÄ£¬ÔÙËã¸ö25µÄ£¬¿´¿´ÊDz»ÊÇÓÉÓÚÅüÁѲ¿·ÖµÄ¿Õ´øÃ»¼ÆËãÔÚÄÚ¶øµ¼ÖµÄ
7Â¥2011-08-11 09:17:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

Æ®ÔÚ¿ÕÖеÄÓê

½ð³æ (СÓÐÃûÆø)

TiO2 ÔÚ·ÑÃ×Äܸ½½üµÄµ¼´ø(CB) ºÍ¼Û´ø(VB)
Ö÷ÒªÓÉTi Ô­×Ó3d ¹ìµÀºÍO Ô­×Ó2p ¹ìµÀ×é³É¡£Óɾ§Ì峡Àí
ÂÛ,Ti Ô­×Ó3d ¹ìµÀ·ÖÁÑΪt2g̬ºÍeg ̬[14 ] ¡£Òò´ËTiO2 µÄµ¼
´øÒ²·ÖÁÑΪÁ½²¿·Ö
2Â¥2011-08-10 10:43:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ë®×ù

Ìú¸Ëľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
Æ®ÔÚ¿ÕÖеÄÓê(½ð±Ò+2): 2011-08-10 11:10:47
uuv2010(½ð±Ò+1): ¶àлÌáʾ 2011-08-10 13:04:37
ÊDz»ÊǿմøµÄÌõÊý±È½ÏÉÙ¡£ÔÚÄÜ´øÐÔÖÊÏÂÓиöempty bands
3Â¥2011-08-10 10:51:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Æ®ÔÚ¿ÕÖеÄÓê

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by Ë®×ù at 2011-08-10 10:51:06:
ÊDz»ÊǿմøµÄÌõÊý±È½ÏÉÙ¡£ÔÚÄÜ´øÐÔÖÊÏÂÓиöempty bands

ÎÒÓõÄĬÈÏÉèÖãº12.Ó¦¸ÃÉèÖÃΪ¶àÉÙÄØ£¿
4Â¥2011-08-10 11:11:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼²©] ÕÐÊÕ²©Ê¿1-2ÈË +3 QGZDSYS 2026-03-18 4/200 2026-03-22 10:25 by QGZDSYS
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +5 ½ð¶÷±´ 2026-03-21 5/250 2026-03-21 22:37 by zhyzzh
[¿¼ÑÐ] 326Çóµ÷¼Á +5 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 8/400 2026-03-21 19:33 by ColorlessPI
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á £¬Áù¼¶Òѹý£¬ÓпÆÑо­Àú +14 êØÎõÙâ 2026-03-15 14/700 2026-03-21 19:12 by ColorlessPI
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +4 ÄÝÄÝninicgb 2026-03-21 4/200 2026-03-21 18:39 by ѧԱ8dgXkO
[¿¼ÑÐ] Çóµ÷¼Á +6 Mqqqqqq 2026-03-19 6/300 2026-03-21 08:04 by JourneyLucky
[¿¼ÑÐ] Äϲý´óѧ²ÄÁÏר˶311·ÖÇóµ÷¼Á +6 77chaselx 2026-03-20 6/300 2026-03-21 07:24 by JourneyLucky
[¿¼ÑÐ] 070300»¯Ñ§319Çóµ÷¼Á +7 ½õÀð0909 2026-03-17 7/350 2026-03-21 03:46 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ÖйúʯÓÍ´óѧ£¨»ª¶«£© ±¾¿ÆÆë³¹¤Òµ´óѧ +3 ʯÄÜΰ 2026-03-17 3/150 2026-03-21 02:22 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á +3 Ma_xt 2026-03-17 3/150 2026-03-21 02:05 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ £¬070300»¯Ñ§Ñ§Ë¶£¬×Ü·Ö287£¬Ë«·ÇÒ»±¾£¬Çóµ÷¼Á¡£ +3 ³¿»èÏßÓëÐǺ£ 2026-03-18 3/150 2026-03-21 00:46 by JourneyLucky
[¿¼ÑÐ] 22408 344·Ö Çóµ÷¼Á Ò»Ö¾Ô¸ »ªµç¼ÆËã»ú¼¼Êõ +4 solanXXX 2026-03-20 4/200 2026-03-20 23:49 by alg094825
[¿¼ÑÐ] 287Çóµ÷¼Á +7 ³¿»èÏßÓëÐǺ£ 2026-03-19 8/400 2026-03-20 22:19 by JourneyLucky
[¿¼ÑÐ] 295¸´ÊÔµ÷¼Á +8 ¼òľChuFront 2026-03-19 8/400 2026-03-20 20:44 by zhukairuo
[¿¼ÑÐ] Çóµ÷¼Á +3 @taotao 2026-03-20 3/150 2026-03-20 19:35 by JourneyLucky
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +5 pupcoco 2026-03-17 8/400 2026-03-19 13:58 by houyaoxu
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Ð÷ÐÒÓë×Ó 2026-03-17 6/300 2026-03-19 13:27 by houyaoxu
[¿¼ÑÐ] 344Çóµ÷¼Á +6 knight344 2026-03-16 7/350 2026-03-18 20:13 by walc
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +10 z1z2z3879 2026-03-16 13/650 2026-03-18 14:20 by 007_lilei
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û