²é¿´: 2193  |  »Ø¸´: 10

byin

Í­³æ (ÕýʽдÊÖ)

[ÇóÖú] ELF¼ÆËãBiFeO3¹Â¶Ôµç×ÓµÄÎÊÌâ

ÏÈ×öÁ˳ÚÔ¥£¬È»ºóÔÙ¾²Ì¬¼ÆËãµÄʱºòÊä³öELF
ÎÊÌ⣺ͼÖп´ËÆÓй¶Եç×ÓµÄÐÎ×´£¬µ«ÊÇELFÖµÖ»ÓÐ0.4×óÓÒ£¬¶øÎÄÏ×Öб¨µÀ¶¼ÔÚ0.75ÒÔÉÏ£¬ÕâÊÇΪʲô£¿

¹¹ÐÍ£º


1 -1 0 ÃæÉϵÄELF£¬±ê¶È0-1


INCAR£º
SYSTEM=BiFeO3_R3C
#------------------------
PREC=ACCURATE
ISTART=0
ICHARG=2
ISPIN=2
MAGMOM=0 0 0 0 0 0 5 -5 0 0
#------------------------
ENCUT=500
NELMIN=6
#------------------------
ISMEAR=0
SIGMA=0.1
#------------------------
LELF=T

[ Last edited by byin on 2012-5-21 at 15:29 ]
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

VASP ÎҵĵÚÒ»Ô­ÀíѧϰÌù ½¨Ä£

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

ÎÒ×î½üÒ²ÔÚ¼ÆËãBFO£¬µÈÎÒ´ð±çÍêÖ®ºó¿ÉÒÔºÍÂ¥Ö÷ºÃºÃ½»Á÷Ò»ÏÂ
ÎұȽϹØÐÄÕâ¸öÌåϵÀïÃæÌúµçºÍÌú´ÅÖ®¼äÊÇÔõôñîºÏµÄ
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
2Â¥2012-05-21 19:05:46
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

identation

½ð³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
fzx2008: ½ð±Ò+2, ר¼Ò¿¼ºË, ллָ½Ì 2012-05-21 21:48:58
byin: ½ð±Ò+10 2012-05-21 21:49:26
ÎÒ¾õµÃÕâ¿ÉÄÜÊÇÓò»Í¬µÄ·½·¨ËãµÄ ²»Í¬µÄØÍÊÆ¿¼ÂÇÁ˲»Í¬µÄµç×Ó×é̬ µ¼ÖÂELF²»Í¬ ÎÒҲûËã³öÀ´0.75µÄÖµ
3Â¥2012-05-21 20:22:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by iamikaruk at 2012-05-21 19:05:46:
ÎÒ×î½üÒ²ÔÚ¼ÆËãBFO£¬µÈÎÒ´ð±çÍêÖ®ºó¿ÉÒÔºÍÂ¥Ö÷ºÃºÃ½»Á÷Ò»ÏÂ
ÎұȽϹØÐÄÕâ¸öÌåϵÀïÃæÌúµçºÍÌú´ÅÖ®¼äÊÇÔõôñîºÏµÄ

ÄãÄܼÆËã³ö¹Â¶Ôµç×Óô
4Â¥2012-05-21 20:53:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

¡ï
ºØÒÇ: ½ð±Ò+1, лл½»Á÷ 2012-05-21 23:05:14
ÒýÓûØÌû:
4Â¥: Originally posted by byin at 2012-05-21 20:53:50:
ÄãÄܼÆËã³ö¹Â¶Ôµç×Óô

ÎÒÖ÷ÒªÓõÄÊÇFleur£¬¹ý¼¸ÌìËãËã¿´ËüµÄELF½á¹û
Mott insulator¹ûÈ»ºÜ¶ñÐÄ£¬ËüµÄband structure·Ç³£¸´ÔÓ£¬ÔÚO 2pÏÂÃæÓиöBi 6s£¬µ«ÊÇÓÖÓв¿·ÖBi 6sÅܵ½ÁË·ÑÃ×Ãæ¸½½ü
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
5Â¥2012-05-21 21:10:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by identation at 2012-05-21 20:22:32:
ÎÒ¾õµÃÕâ¿ÉÄÜÊÇÓò»Í¬µÄ·½·¨ËãµÄ ²»Í¬µÄØÍÊÆ¿¼ÂÇÁ˲»Í¬µÄµç×Ó×é̬ µ¼ÖÂELF²»Í¬ ÎÒҲûËã³öÀ´0.75µÄÖµ

ÎÒÊÔÁËuspp LDAµÄØÍÊÆ£¬½á¹û»ù±¾²î²»¶à¡£
6Â¥2012-05-21 21:46:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by iamikaruk at 2012-05-21 21:10:29:
ÎÒÖ÷ÒªÓõÄÊÇFleur£¬¹ý¼¸ÌìËãËã¿´ËüµÄELF½á¹û
Mott insulator¹ûÈ»ºÜ¶ñÐÄ£¬ËüµÄband structure·Ç³£¸´ÔÓ£¬ÔÚO 2pÏÂÃæÓиöBi 6s£¬µ«ÊÇÓÖÓв¿·ÖBi 6sÅܵ½ÁË·ÑÃ×Ãæ¸½½ü

ÎÒÏëÎʸöÌâÍâ»°£¬ÄãÒ»°ãÊÇÈçºÎÈ·¶¨ÄÇÌõÄÜ´øÊÇÄĸö¹ìµÀµÄ£¿
7Â¥2012-05-21 21:48:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

¡ï
ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-21 23:05:33
ÒýÓûØÌû:
7Â¥: Originally posted by byin at 2012-05-21 21:48:21:
ÎÒÏëÎʸöÌâÍâ»°£¬ÄãÒ»°ãÊÇÈçºÎÈ·¶¨ÄÇÌõÄÜ´øÊÇÄĸö¹ìµÀµÄ£¿

PDOS¾Í¿ÉÒÔÁË
»òÕß¿´ÄÜ´øÊý¸öÊý£¬È»ºó²Â²âÊÇÄĸö¹ìµÀ
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
8Â¥2012-05-21 22:08:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

byin

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
8Â¥: Originally posted by iamikaruk at 2012-05-21 22:08:51:
PDOS¾Í¿ÉÒÔÁË
»òÕß¿´ÄÜ´øÊý¸öÊý£¬È»ºó²Â²âÊÇÄĸö¹ìµÀ

Ó¦¸ÃPDOS¸ü׼ȷ£¬ºÇºÇ
ÄãÓÃvaspô£¿


ÄãѡӦÖú£¬²»È»Ã»·¨Ëͽð±Ò¹þ
9Â¥2012-05-21 22:14:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

¡ï
ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-21 23:05:45
ÒýÓûØÌû:
9Â¥: Originally posted by byin at 2012-05-21 22:14:04:
Ó¦¸ÃPDOS¸ü׼ȷ£¬ºÇºÇ
ÄãÓÃvaspô£¿


ÄãѡӦÖú£¬²»È»Ã»·¨Ëͽð±Ò¹þ

ÓÃvasp£¬¸Õ·¢ÏÖfleurËã²»ÁËELF
ÏȲ»Óøø½ð±ÒÁË£¬ÎÒɶҲûÓÐ×ö£¬¿´ÓÐûÓÐÈ˼ÆËã³öÀ´½á¹û¸úÎÄÏ×Ò»ÖÂ
VASPÓÃPAWËãBiFeO3»¹ÊÇÂù×¼µÄ£¬ÎÒÓÃËüºÍFPLAPWËãµÄ½á¹û¶ÔÁËһϣ¬»ù±¾É϶¼ÎǺϵĺܺÃ
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
10Â¥2012-05-21 22:19:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ byin µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§¹¤³Ì321·ÖÇóµ÷¼Á +15 ´óÃ×·¹£¡ 2026-03-15 18/900 2026-03-18 14:52 by haxia
[¿¼ÑÐ] 304Çóµ÷¼Á +12 СÐÜjoy 2026-03-14 13/650 2026-03-18 12:34 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¶¡­¡­..
[¿¼²©] »·¾³ÁìÓòÈ«¹úÖØµãʵÑéÊÒÕÐÊÕ²©Ê¿1-2Ãû +3 QGZDSYS 2026-03-13 5/250 2026-03-18 11:13 by QGZDSYS
[¿¼ÑÐ] 301Çóµ÷¼Á +9 yyÒªÉϰ¶Ñ½ 2026-03-17 9/450 2026-03-18 08:58 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 278Çóµ÷¼Á +5 ÑÌ»ðÏÈÓÚ´º 2026-03-17 5/250 2026-03-18 08:43 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 334Çóµ÷¼Á +3 Ö¾´æ¸ßÔ¶ÒâÔÚ»úÐ 2026-03-16 3/150 2026-03-18 08:34 by lm4875102
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +3 éÙËÌ. 2026-03-17 4/200 2026-03-17 21:43 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] 275Çóµ÷¼Á +4 Ì«Ñô»¨ÌìÌ쿪ÐÄ 2026-03-16 4/200 2026-03-17 10:53 by ¹¦·ò·è¿ñ
[¿¼ÑÐ] 274Çóµ÷¼Á +5 ʱ¼äµã 2026-03-13 5/250 2026-03-17 07:34 by ÈÈÇéɳĮ
[¿¼ÑÐ] ¶«ÄÏ´óѧ364Çóµ÷¼Á +5 JasonYuiui 2026-03-15 5/250 2026-03-16 21:28 by ľ¹Ï¸à
[¿¼ÑÐ] ÖпÆÔº²ÄÁÏ273Çóµ÷¼Á +4 yzydy 2026-03-15 4/200 2026-03-16 15:59 by Gaodh_82
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +8 ÇïÓÐľ±± 2026-03-14 8/400 2026-03-16 15:21 by ŶŶ123
[¿¼ÑÐ] 297Ò»Ö¾Ô¸ÉϽ»085600Çóµ÷¼Á +5 Ö¸¼â°ËǧÀï 2026-03-14 5/250 2026-03-14 17:26 by a²»Ò×
[¿¼ÑÐ] 255Çóµ÷¼Á +3 Àî¼Î»Û£¬ 2026-03-12 4/200 2026-03-14 16:58 by ÓÐÖ»ÀêÅ«
[¿¼ÑÐ] ÇóbÇøÑ§Ð£µ÷¼Á +3 ÖÜ56 2026-03-11 3/150 2026-03-13 16:20 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] ÍÁľµÚÒ»Ö¾Ô¸276Çóµ÷¼Á£¬¿ÆÑкͼ¼ÄÜÊ®·Ö·á¸»£¬ÇóÐÂÐË·½ÏòµÄµ¼Ê¦ÊÕÁô +3 ÍÁľСÌì²Å 2026-03-12 3/150 2026-03-13 15:01 by JourneyLucky
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-12 4/200 2026-03-12 19:33 by Çóµ÷¼Ázz
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û