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How to calculate concentration of impurities in crystal?

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Hi,

I try to create structure for DFT and cannot understand, how to calculate concentration of impurities in crystal. For example, let's take crystal from group A3B:C. In primitive cell there are 6 atoms from A and 18 from B.

1. How many atoms of type C should I take to achieve 20% of impurities concentration?

2. What if A and C are atoms from same group, lanthanides for example. Shouls I calculate percent obly from number of lantanides in cell?

asked Jan 12, 2019 in Computational Physics by Vladyslav (15 points) [ no revision ]
recategorized Jan 13, 2019 by Dilaton

( 6 ). Weight percent to measure parts in a lab ( for some mixture ) and atomic percents to work at the atomic crystal level with most models...

commented Jan 13, 2019 by igael (360 points) [ revision history ]

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