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yssyc: ½ð±Ò+1 2012-05-08 19:13:39
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-05-09 08:39:54
Ã²ËÆ¿ÉÒÔÓÃMS½øÐÐÄ£Ä⣬ÓÃvaspÔÙ½øÐмÆËã.
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yssyc

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2Â¥: Originally posted by didadida321 at 2012-05-08 17:11:59:
Ã²ËÆ¿ÉÒÔÓÃMS½øÐÐÄ£Ä⣬ÓÃvaspÔÙ½øÐмÆËã.

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3Â¥2012-05-08 18:44:02
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WDD880227: ½ð±Ò+1, ¸Ðл»ØÌû½»Á÷ 2012-05-09 08:51:18
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3Â¥: Originally posted by yssyc at 2012-05-08 18:44:02:
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Materials Studio
In fact, every code can solve this problem, e.g., PWSCF, VASP, WIEN2K ..
5Â¥2012-05-09 06:43:28
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-05-09 08:40:25
ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-09 09:45:06
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The band gap must be changed by doping Si in GaAs. The gaps of the two materials are different. If the structure is not changed, the gap for your doped material may locate between the GaAs and Si. If the structure is changed, .....

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In fact, every code can solve this problem, e.g., PWSCF, VASP, WIEN2K ..
But you must have enough computers (the cell is very large and the symmetry is very low).
6Â¥2012-05-09 06:52:17
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didadida321

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liliangfang: ½ð±Ò+1, ллÌáʾ 2012-05-09 08:40:31
ÒýÓûØÌû:
2Â¥: Originally posted by didadida321 at 2012-05-08 17:11:59:
Ã²ËÆ¿ÉÒÔÓÃMS½øÐÐÄ£Ä⣬ÓÃvaspÔÙ½øÐмÆËã.

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7Â¥2012-05-09 08:07:42
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huangzc

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liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-05-09 08:40:42
ÕâÊǿ϶¨¿ÉÒÔµÄѽ  MS¾Í¿ÉÒÔÀ²
8Â¥2012-05-09 08:16:46
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shmilylxc

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ºØÒÇ: ½ð±Ò+1, ллָ½Ì£¡ 2012-05-09 17:39:52
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yssyc

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by didadida321 at 2012-05-09 08:07:42:
ÄãÏÈ¿ÉÒÔÔÚСľ³æÉÏÕÒһЩ¹ØÓÚMaterials StudioµÄÏà¹ØÊ¹ÓÃ×ÊÁÏ¿´Ï£¬»¹ÓÐÎÒ¶ÔMSÒ²²»ÊǺܾ«Í¨£¬ÒòΪÎÒÃÇÖ»ÊÇÓÃËüµÄÒ»²¿·Ö¹¦ÄÜ¡£

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