Znn3bq.jpeg
²é¿´: 1564  |  »Ø¸´: 7
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

ÇáÇáÆ®¹ýÖ®

½ð³æ (ÕýʽдÊÖ)


[½»Á÷] ²ôÔÓ¼ÆËãÓöµ½µÄÎÊÌâ

×î½üÓÃGGA+UµÄ·½·¨¼ÆËãSrTiO3ÖеIJôÔÓ£¬ÏÖÔÚÓöµ½ÁËÁ½¸öÎÊÌ⣬ÏëÓë´ó¼ÒÌÖÂÛһϡ£
    1. ÔÚ¼ÆËãȱÏÝÐγÉÄÜʱ£¬ÐèÒªÖªµÀTiµÄ»¯Ñ§ÊÆ£¬ÄÇôÔÚËãTi-bulkµÄ×ÜÄÜÁ¿Ê±£¬Ðè²»ÐèÒª¶ÔTi¼ÓU£¨ÒòΪÔÚSrTiO3ÖÐÊǶÔTi½øÐмÓU¼ÆËãµÄ£©£¿ÎÒ½«¼ÓUºÍ²»¼ÓU¶¼½øÐÐÁ˼ÆË㣬µÃµ½µÄ×ÜÄÜÁ¿Ïà²î»¹ÊÇͦ´óµÄ£¬´óÓÚ3eV£¬ÕâÑù¼ÓUºÍ²»¼ÓUµÄ»°¶ÔÐγÉÄܵÄÓ°Ïìͦ´óµÄ¡£
    2. ÔÚÎÄÏ×ÉÏ¿´µ½ÕâÑùÒ»¾ä»°'PAW data sets with radial cutoffs of 1.3, 1.3, and 0.8 A were used for Sr, Ti and O, respectively.' ²»ÖªµÀÕâÀïµÄradial cutoffÊÇÔõôÉèÖõģ¿
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»Ô­Àí×ÊÁÏ»ã±à

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

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

ÇáÇáÆ®¹ýÖ®

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by fzuer at 2013-03-07 21:14:26
¿ÉÒԻشðһϵڶþ¸öÎÊÌ⣬Èç¹ûÊÇÓÃvaspËãµÄ£¬²é¿´Ò»ÏÂØÍÊÆÎļþ¾Í¿ÉÒÔÁË¡£POTCARÖж¼Óиø³öʹÓõÄPAW°ë¾¶¡£

ÊDz»ÊÇPOTCARÖеÄÕâÒ»ÏRCORE  =    2.500    outmost cutoff radius£¿ÕâÊÇSrµÄ£¬¸úÎÄÕÂÖиø³öµÄ²»Ò»Ñù£¬ÄѵÀÕâ¸öÖµ¿ÉÒÔ×Ô¼ºÉèÖã¿
3Â¥2013-03-07 22:10:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 8 ¸ö»Ø´ð

fzuer

Í­³æ (СÓÐÃûÆø)


¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+1, ллָµ¼ 2013-03-08 20:11:31
¿ÉÒԻشðһϵڶþ¸öÎÊÌ⣬Èç¹ûÊÇÓÃvaspËãµÄ£¬²é¿´Ò»ÏÂØÍÊÆÎļþ¾Í¿ÉÒÔÁË¡£POTCARÖж¼Óиø³öʹÓõÄPAW°ë¾¶¡£
2Â¥2013-03-07 21:14:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

fzuer

Í­³æ (СÓÐÃûÆø)


¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+2, ллָµ¼ 2013-03-08 20:11:53
ÇáÇáÆ®¹ýÖ®: ½ð±Ò+3, лл 2013-03-10 09:55:09
×¢Òⵥ룬POTCARÖÐÊÇBohr
»¹ÓÐÍ¬Ò»ÔªËØ£¬¿ÉÄÜvaspÌṩÁ˼¸¸öØÍÊÆ£¬ÆäÖм۵ç×Ó¸öÊý¡¢½Ø¶Ï°ë¾¶¶¼¿ÉÄܲ»Ò»Ñù
Ò»°ãvaspµÄØÍÊÆÊǹ̶¨µÄ£¬²»ÒªÊÖ¶¯ÐÞ¸Ä
4Â¥2013-03-08 08:48:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

k_now

ľ³æ (ÕýʽдÊÖ)


¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷Ò²ÔÚËãîÑËáïȰ¡
5Â¥2013-03-08 10:21:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] µ÷¼Á +4 ¾í¾í¾íÐIJË_ 2026-04-09 4/200 2026-04-09 17:21 by gong120082
[¿¼ÑÐ] Ò»Ö¾Ô¸ÏôóÉúÎïѧ332Çóµ÷¼Á +10 ³Ø³Ø³Ø³Ø³Ø³Ø 2026-04-08 10/500 2026-04-09 17:10 by ¶À×íÃι³Ç
[¿¼ÑÐ] µç×ÓÐÅÏ¢279Çóµ÷¼Á£¬ÓÐÊé¶Á¾ÍÐÐ +3 wwwooden 2026-04-08 5/250 2026-04-09 17:05 by ´óÈý²»ËÄ
[¿¼ÑÐ] 083200 ³õÊÔ305·Ö Çóµ÷¼Á Ôݲ»¿¼ÂÇ¿çרҵ +15 Claireyyyy 2026-04-09 15/750 2026-04-09 16:11 by zhuimr
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +15 ioodiiij 2026-04-08 15/750 2026-04-09 15:54 by gdupt2023
[¿¼ÑÐ] 280Çóµ÷¼Á +7 wzzzÍõ 2026-04-09 7/350 2026-04-09 15:32 by ÊÍ·ÅÌìÐÔ
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-08 12/600 2026-04-09 14:27 by rl1980
[¿¼ÑÐ] 320·ÖÈ˹¤ÖÇÄܵ÷¼Á +9 Õñ¡ªTZ 2026-04-03 10/500 2026-04-08 19:56 by Õñ¡ªTZ
[¿¼ÑÐ] 338Çóµ÷¼Á +8 wxygxsaaaaa 2026-04-06 8/400 2026-04-08 06:58 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 316Çóµ÷¼Á +4 15318418673 2026-04-07 4/200 2026-04-07 22:12 by hemengdong
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©Çóµ÷¼Á +7 heguanhua 2026-04-05 8/400 2026-04-06 18:41 by macy2011
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤´óѧ080200»úе¹¤³Ì308·Ö£¬Çóµ÷¼Á +4 ÖÕ²»ËÆ´Óǰ 2026-04-05 4/200 2026-04-06 11:46 by ¿¼ÑÐѧУÕеãÈË
[¿¼ÑÐ] 319Çóµ÷¼Á +3 handrui 2026-04-05 3/150 2026-04-06 09:33 by jp9609
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +10 ¹þ¹þ¹þºðºðºð¹þ 2026-04-04 10/500 2026-04-05 21:22 by ѧԱ8dgXkO
[¿¼ÑÐ] 301Çóµ÷¼Á +3 XYPLR 2026-04-05 4/200 2026-04-05 19:07 by XYPLR
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸ÄϾ©º½¿Õº½Ìì´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶ +10 @taotao 2026-04-03 10/500 2026-04-04 09:01 by T¿É¿ÉÎ÷ÀïT
[¿¼ÑÐ] 320µ÷¼Á +4 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-03 4/200 2026-04-03 21:40 by lbsjt
[¿¼ÑÐ] µ÷¼Á +5 asdasdassda 2026-04-03 6/300 2026-04-03 20:27 by °¶ÉϵÄÒ»ÌõÓã
[¿¼ÑÐ] ר˶ 351 086100 Ò²ÊÇ¿¼µÄ²Ä¿Æ»ù ±¾¿ÆÒ²ÊDzÄÁÏ +8 202451007219 2026-04-02 8/400 2026-04-03 09:50 by À¶ÔÆË¼Óê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û