²é¿´: 9964  |  »Ø¸´: 30

sl6422431

гæ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
I have not read all your question, but I do know something to answer your question about 'why add one more electron in N's orbital when calculate XAS'.
This method is usually called 'supercell approximation', it is very useful when you wan to calculated optical properties like absorb spectrum, by making fake excited state.
Firstly, you have to make a supercell, in the case from that paper, I guess they already created a supercell in the order to dope the system.
Secondly, by removing one electron from the inner cell of N and add it to the valence shell, to simulate the excited state.
Thirdly, calculate the spectrum of the supercell, it will fit experimental results very well.
31Â¥2017-11-10 03:42:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ cenwanglai µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 274Çóµ÷¼Á +7 ¹Ë¾ÅóÏҪǫÐé 2026-03-24 7/350 2026-03-25 15:18 by baoball
[¿¼ÑÐ] 329Çóµ÷¼Á +3 Å¥¶÷Ñ© 2026-03-25 3/150 2026-03-25 14:43 by ÌǼӱù
[¿¼ÑÐ] 085602 289·ÖÇóµ÷¼Á +7 WWWÎ÷Î÷¸¥Ë¹ 2026-03-24 7/350 2026-03-25 14:28 by 3Strings
[¿¼ÑÐ] 293Çóµ÷¼Á +7 ¼ÓÒ»Ò»¾Å 2026-03-24 7/350 2026-03-25 12:02 by userper
[¿¼ÑÐ] 303Çóµ÷¼Á +6 ԪϦԪ 2026-03-20 7/350 2026-03-25 12:00 by edmund7
[¿¼²©] É격26Äê +4 °Ë6°Ë68 2026-03-19 4/200 2026-03-24 15:49 by СBenºÇºÇ
[¿¼ÑÐ] 321Çóµ÷¼Á +4 Ymlll 2026-03-24 4/200 2026-03-24 14:44 by sprinining
[¿¼ÑÐ] Çóµ÷¼Á +7 Ê®Èý¼ÓÓÍ 2026-03-21 7/350 2026-03-23 23:48 by ÈÈÇéɳĮ
[¿¼ÑÐ] 327Çóµ÷¼Á +5 prayer13 2026-03-23 5/250 2026-03-23 22:11 by ÐÇ¿ÕÐÇÔÂ
[¿¼ÑÐ] 336»¯¹¤µ÷¼Á +4 Íõ´ó̹1 2026-03-23 5/250 2026-03-23 18:32 by allen-yin
[¿¼ÑÐ] 291 Çóµ÷¼Á +4 »¯¹¤2026½ì±ÏÒµÉ 2026-03-21 5/250 2026-03-23 16:46 by »¯¹¤2026½ì±ÏÒµÉ
[¿¼ÑÐ] Çóµ÷¼Á²ÄÁÏѧ˶080500£¬×Ü·Ö289·Ö 5+3 @taotao 2026-03-19 21/1050 2026-03-23 10:17 by ¹Úc¸ç
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤085600£¬×Ü·Ö304£¬±¾¿ÆÓÐÁ½Æªsci²ÎÓ룬Çóµ÷¼Á +4 ÐÒÔ˵Ľ´½´ 2026-03-22 5/250 2026-03-22 20:15 by edmund7
[¿¼ÑÐ] 260Çóµ÷¼Á +3 ÖìÜÆÁÕ 2026-03-20 4/200 2026-03-22 15:12 by ÖìÜÆÁÕ
[¿¼ÑÐ] 311Çóµ÷¼Á +3 26ÑÐ0 2026-03-20 3/150 2026-03-22 14:46 by ColorlessPI
[¿¼ÑÐ] Ò»Ö¾Ô¸Éî´ó£¬0703»¯Ñ§£¬×Ü·Ö302£¬Çóµ÷¼Á +4 ÆßÔÂ-ÆßÆß 2026-03-21 4/200 2026-03-21 18:20 by ѧԱ8dgXkO
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +3 ÀîéóÄÐ003 2026-03-20 3/150 2026-03-21 13:28 by ²«»÷518
[¿¼ÑÐ] 332Çóµ÷¼Á +3 ·ï»ËÔº¶¡Õæ 2026-03-20 3/150 2026-03-21 10:27 by luoyongfeng
[¿¼ÑÐ] 0856µ÷¼Á£¬ÊÇѧУ¾ÍÈ¥ +8 sllhht 2026-03-19 9/450 2026-03-20 14:25 by ÎÞи¿É»÷111
[¿¼ÑÐ] ²ÄÁÏѧ˶318Çóµ÷¼Á +5 February_Feb 2026-03-19 5/250 2026-03-19 23:51 by 23Postgrad
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û