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hwceng0816

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This figure shows total charge density. To understand charge accumulation (or, the charge redistribution) what is really important is the ¡°bonding charge density¡±, and not total charge density. This issue has been discussed on numerous occasions in literature. Once again, I am not sure if CASTEP can do it automatically!
ÕâÀïÉó¸åÈË˵µÄ bonding charge densityÊDz»ÊDzî·ÖµçºÉÃܶÈͼѽ£¿ÎÒ×öµÄÊǵçºÉÃܶÈͼ£¬»¹ÓÐ×îºóÒ»¾äÉó¸åÈ˺ÃÏñÉúÆøÁË¡£
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liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-09-02 08:57:42
Castep ¿ÉÒÔ×öElectron density difference
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Better Late Than Never
2Â¥2013-07-24 08:44:10
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hwceng0816: ½ð±Ò+1 2013-07-24 12:04:46
liliangfang: ½ð±Ò+1, лл½»Á÷ 2013-09-02 08:57:36
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3Â¥2013-07-24 10:54:50
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hwceng0816

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3Â¥: Originally posted by xyzzz986 at 2013-07-24 10:54:50
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