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partial chargedensity
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¸÷λǰ±²£¬´ó¼ÒºÃ¡£ ÎÒ×î½üÏëËãCu2SnSe3µÄpartial chargedensity.¿´VASP˵Ã÷ÊéÉÏ˵Óà Band decomposed chargedensity ÄÜËã £¬ÎÒ³¢ÊÔÁËÏ¡£µ«ÓÐÒ»µã²»Ã÷°×£¬±ÈÈç˵ÎÄÏ×ÉÏ˵The VBM is set to be 0.²»ÖªµÀÊÇÔõôÉèÖõġ£Çë»áµÄ½øÀ´½»Á÷Ï¡£Ð»Ð»ÁË¡£ |
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2Â¥2013-12-05 15:34:06
3Â¥2013-12-05 16:35:05
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-12-06 10:51:52
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-12-06 10:51:52
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?????? band decomposed analysis ??? STM ?? http://valenhou.blog.edu.cn/2005/133247.html band decomposed LPARD = T LSEPK = T LSEPB = T KPUSE = 1 2 3 4 5 6 7 IBAND = 600 601 602 603 604 ?????????o??????W???? STM simulation LPARD = .TRUE. EINT = -2.0 NBMOD = -3 ?@??????v??? ????? NBMOD = -3 ?t EINT ???o??????? VASP ????e??~?? fermil level ?? EINT ???????????????e?? ???????? NBMOD = -2 ?t EINT ??o??????? ?@???????????????e????????c???? ????????? OUTCAR ?????????o?? ???????? NBMOD = -2 (?????o~?A?O???? NBMOD = -2) EINT ?s??o??????? ?t VASP ?????????????O?? 0 ?????????????? STM simulation ??????? OUTCAR ??????????????????????????? Selected energy range (EINT) x.xxx y.yyy |
4Â¥2013-12-06 01:30:30
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ºÜ¸ÐлÄúµÄ»Ø¸´¡£ÎÒÊÇ¿´ËµÃ÷ÊéÉÏÄÜ×öband decomposed chargedensity. ½áºÏÎÄÏ×Éϵģ¬Ö÷ÒªÊÇ·ÖÎö·ÑÃ×Ãæ¸½½üµÄµ¼´øºÍ¼Û´øÊÇÓÉÄÄЩÔ×Ó¹±Ï׵ġ£Ö®Ç°Ã»Ëã¹ý£¬²»È·¶¨ËãµÄ¶Ô²»¶Ô¡£ÎÒÊÇ´ÓOUTCAR¶ÁµÄFermi energy£¬È»ºóÈ¡µÄÕâ¸öÖµ¼õÈ¥0.2eVµ½Õâ¸öÖµµÃÄÜÁ¿·¶Î§£º EINT=2.892428 3.092428¡£µ«ÊÇ¿´ÎÄÏ×É϶¼ÊǰѼ۴ø¶¥È¡Îª0£¬È»ºóËãÄÜÁ¿Çø¼ä¶¼ÊǸºµÄ£¬±ÈÈç-0.2--- -0.1.ÕâÀï°Ñ¼Û´ø¶¥ÉèΪ0 ºÍÎÒËãµÄÔÚ·ÑÃ×Ãæ¸½½üȡֵ£¬ÊÇÒ»»ØÊÂÂ𣿠|
5Â¥2013-12-06 10:43:27
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+3, ллָµ¼ 2013-12-09 19:06:34
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+3, ллָµ¼ 2013-12-09 19:06:34
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Ò»˜ÓµÄ »ØÏëһϠFermi level (Fermi energy) µÄ¶¨Áx ëŠ×Ó³ö¬F™CÂÊžé0 µÄ level Ò²¾ÍÊÇÔÚ Fermi energy ÉÏÊÇ›]ÓÐÈκÎÔ×ÓØ•«I ÔÚ Fermi energy µ½ VBM ~ Ò²ÊÇ›]ÓÐÈκΖ|–| ËùÒÔ~¼ÙÔO VBM = -0.1 £¬ Fermi energy =0 Ó‹Ëã -0.5 ~ -0.1 ¸ú -0.5 ~ 0 ½Y¹ûÊÇÒ»˜ÓµÄ |
6Â¥2013-12-06 14:42:43
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лл»Ø¸´¡£ÄÇÄã°ïÎÒ¿´¿´ÎÒÉèÖõÄINCAR²ÎÊýºÏÀíÂð£¿ÏëËãband decomposed chargedensity SYSTEM=Cu2SnInSe3 ENCUT=400 ISTART=1 ICHARG=2 ISMEAR=-5 PREC=low #ISPIN=2 #IBRION=2 #POTIM=0.2 #ISIF=3 NELM=200 #NSW=200 LORBIT=11 #LDAU=.TRUE. #LDAUL=-1 2 2 -1 #LDAUU=0.5 4 4 0.5 #LDAUJ=0 1 1 0 #LAECHG=.TRUE. LPARD=.TRUE. EINT=2.892428 3.092428 ÆäÖУ¬3.092428ÊÇ·ÑÃ×Äܼ¶´¦µÄÄÜÁ¿¡£ |
7Â¥2013-12-06 16:12:48
8Â¥2013-12-06 16:34:44
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
9Â¥2013-12-06 17:38:56
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
10Â¥2013-12-06 17:40:05
11Â¥2013-12-07 10:46:58
12Â¥2013-12-07 10:49:03
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
|
?????????¨©I ?????X????????? upper or deep valence band ????????????f?? ????? VBM (valence band maximum) upper valence band ????????????????? ????"?^??"?? band ?????deeper ??????^????????????^ deeper ???? -4 ~ -8 eV below VBM ?§Ø??x?? deeper ?????????~???????? deep ?????????@????????(??????) ?P? upper valence band ???????? page 7 ?? 2. Conductive network ????¦Å????? Here we look into the details of partial charge density distribution in different energy regions of the upper VB for Cu2SnX3 (X = Se, S) systems. ??????¦Î??_????D?f????~????? Figure 9 ????o???????? 0~ -0.1 eV -0.1 ~ -0.2 eV -0.2 ~ -0.3 eV ?@§»~????????? "upper" ???§Ø? upper ? ???????? ??~~~~ upper ........ ?????????o??~???@?????????f?? |
13Â¥2013-12-07 17:25:45
14Â¥2013-12-07 20:12:16
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+2, ллָµ¼ 2013-12-09 19:08:42
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+2, ллָµ¼ 2013-12-09 19:08:42
|
ÈôÄãÏëÓà NBMOD = -2 „t EINT Òª½oƒÉ‚€”µ×Ö ß@ƒÉ‚€”µ×Ö¾ÍÊÇÄÜÁ¿·e·ÖµÄÏÂÏÞÅcÉÏÏÞ ÄÜÁ¿ÒªŒ¦ÕÕ OUTCAR ƒÈµÄÄÜÁ¿È¥½o¶¨ ÈôÊÇÓÃÁË NBMOD = -2 (Èô²»½o~îAÔO¾ÍÊÇ NBMOD = -2) EINT …sÖ»½oÒ»‚€”µ×Ö „t VASP •þ×Ô„Ó°ÑÁíÒ»‚€ÖµÔOžé 0 ÒÔÉÏ ËùÒÔÈç¹ûÄãÒªËã -0.1 ~ -0.2 ¼ÙÈçÄãµÄ fermi energy = Ef ÄÇ EINT ¾Í½o EINT = Ef-0.1 Ef-0.2 |
15Â¥2013-12-07 20:28:25
16Â¥2013-12-09 15:21:06
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
17Â¥2013-12-09 19:55:45
18Â¥2013-12-09 20:18:28
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-09 21:43:05
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-09 21:43:05
|
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19Â¥2013-12-09 20:44:12
20Â¥2013-12-09 22:08:45
jpchou
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +20 - 1STÇ¿Ìû: 5
- Ó¦Öú: 231 (´óѧÉú)
- ½ð±Ò: 2342
- Ìû×Ó: 1061
- ÔÚÏß: 757.3Сʱ
- ³æºÅ: 585915
21Â¥2013-12-09 22:17:53
22Â¥2013-12-10 08:51:58














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