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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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