| ²é¿´: 1756 | »Ø¸´: 9 | ||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | ||
xiaoboy185½ð³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
ÇëÎÊÕâ¸öÔÚvaspÖÐÈçºÎʵÏÖ£¿
|
|
|
ÔÚÎÄÏ×Öп´µ½ÕâÑùÒ»¶Î»°£º First, we treat the Ce 4 f state as part of the valence band. Second, we consider the 4 f electron as a fully localized core electron. The latter means that we put one electron into the 4 f state and treat this state as a part of the inner core of the Ce. ÇëÎʾßÌåÈçºÎʵÏÖ£¿¶àл |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
» ²ÂÄãϲ»¶
Ϊʲôµ½ÏÖÔÚûÊÕµ½Í¨Öª£¿
ÒѾÓÐ3È˻ظ´
ÓÐûÓÐÈÔûÊÕµ½ÐÅÏ¢µÄ
ÒѾÓÐ5È˻ظ´
ÃæÉÏÒâ¼û³öÀ´ÁË
ÒѾÓÐ10È˻ظ´
µ¼Ê¦Í²ۣºÎÒÔõô̯ÉÏÁËÕâô¸ö¼«Æ·Ñо¿Éú£¡
ÒѾÓÐ9È˻ظ´
ÊÛSCIÎÄÕ£¬ÎÒ:8O.5.5.1O.54,¿ÆÄ¿È«,¿ÉÊ®¼±
ÒѾÓÐ5È˻ظ´
ÊÛSCIÎÄÕ£¬ÎÒ:8O.5.5.1O.54,¿ÆÄ¿È«,¿ÉÊ®¼±
ÒѾÓÐ5È˻ظ´
ÊÛSCIÒ»ÇøT0PÎÄÕ£¬ÎÒ:8.O.55.1.O54,¿ÆÄ¿È«,¿ÉÙ¤¼±
ÒѾÓÐ7È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.551.O.5.4,¿ÆÄ¿È«,¿ÉÙ¤¼±
ÒѾÓÐ4È˻ظ´
Â鷳ר¼ÒÃÇ¿´¿´ÆÀίÃǵÄÒâ¼û£¨F¿ÚÃæÉÏ£©
ÒѾÓÐ10È˻ظ´
ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.55.1.O.54,¿ÆÄ¿ÆëÈ«,¿ÉÙ¤¼±
ÒѾÓÐ9È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
½Ì½ÌÎÒÔõÑùʵÏÖVASP²¢ÐмÆËã
ÒѾÓÐ3È˻ظ´
¼±£¡£¡ÇóÖú£¬vasp¼ÆËãÖÐ spin up/spin down µçºÉÃܶÈͼÔõô»
ÒѾÓÐ11È˻ظ´
Çë½Ì¸÷λ¸ßÊÖ£¬VASPËãµçºÉÓÐÐòÐèÒªÉèÄÄЩ²ÎÊý°¡£¿
ÒѾÓÐ10È˻ظ´
vasp¼ÆËãDOS,ÒÔ¼°ÈçºÎÅжϲÎÊýµÄÉèÖÃÊǺÏÀíµÄ£¬´ïµ½ÒªÇóµÄ¾«¶È
ÒѾÓÐ7È˻ظ´
Çë½ÌVASPµÄINCARÉèÖÃÊÇ·ñÒ»¶¨ÒªÉèÖÃPREC=Accurate£¿
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿VASPÖÐKµãÉèÖÃ
ÒѾÓÐ14È˻ظ´
¡¾ÇóÖú¡¿vasp¼ìÑéTiµÄØÍÊÆkpointÈçºÎÉèÖÃ
ÒѾÓÐ13È˻ظ´
¡¾ÇóÖú¡¿VASPÈçºÎʵÏÖÖ»±äCÖáµÄ½á¹¹ÓÅ»¯£¿
ÒѾÓÐ6È˻ظ´
һЦÇãÄ껪
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 321.5
- Ìû×Ó: 15
- ÔÚÏß: 23.6Сʱ
- ³æºÅ: 3522726
- ×¢²á: 2014-11-06
- רҵ: ÀíÂۺͼÆË㻯ѧ
10Â¥2019-12-05 15:01:44
fzx2008
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 9
- Ó¦Öú: 272 (´óѧÉú)
- ¹ó±ö: 1.045
- ½ð±Ò: 21814.1
- É¢½ð: 710
- ºì»¨: 33
- ɳ·¢: 1
- Ìû×Ó: 1808
- ÔÚÏß: 1601Сʱ
- ³æºÅ: 621341
- ×¢²á: 2008-10-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï
mazuju028(½ð±Ò+2): лл½»Á÷ 2011-11-24 20:04:34
mazuju028(½ð±Ò+2): лл½»Á÷ 2011-11-24 20:04:34
| ºÇºÇ£¬¶ÔCe 4fµç×ӵĴ¦Àí£¬Ê×ÏȲÉÓõÄÊǼ۵ç×Óº¬ÓÐ4fµç×ӵĨÍÊÆ£¬µÚ¶þ´ÎÑ¡Á˼۵ç×Ó²»º¬4fµç×ӵĨÍÊÆ |
2Â¥2011-11-24 10:52:44
xiaoboy185
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
- ½ð±Ò: 788
- É¢½ð: 248
- ºì»¨: 3
- Ìû×Ó: 702
- ÔÚÏß: 472.3Сʱ
- ³æºÅ: 481831
- ×¢²á: 2007-12-19
- רҵ: º¯ÊýÂÛ
3Â¥2011-11-24 10:58:06
fzx2008
ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)
- 1STÇ¿Ìû: 9
- Ó¦Öú: 272 (´óѧÉú)
- ¹ó±ö: 1.045
- ½ð±Ò: 21814.1
- É¢½ð: 710
- ºì»¨: 33
- ɳ·¢: 1
- Ìû×Ó: 1808
- ÔÚÏß: 1601Сʱ
- ³æºÅ: 621341
- ×¢²á: 2008-10-09
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-11-24 23:15:43
youzhizhe(½ð±Ò+1): лл½»Á÷¡£ 2011-11-24 23:15:43
| Ó¦¸Ã»áÓÐÒ»¸öCe_3µÄØÍÊÆ |
5Â¥2011-11-24 19:51:02









»Ø¸´´ËÂ¥
xiaoboy185
ͶƱ: