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Author Topic: Formation energy-reg  (Read 4158 times)

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Offline GJK

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Formation energy-reg
« on: April 5, 2014, 21:07 »
How to calculate this parameter Formation energy ? in ATK for both device and Bulk.
for a single system as well as combination (like one adsorbed on the other)
 
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Offline zh

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Re: Formation energy-reg
« Reply #1 on: January 22, 2015, 08:13 »
Quote from: GJK on April  5, 2014, 21:07
How to calculate this parameter Formation energy ? in ATK for both device and Bulk.
for a single system as well as combination (like one adsorbed on the other)
 
Such question has been raised by you and discussed before:
http://quantumwise.com/forum/index.php?topic=2957.0
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Offline zh

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Re: Formation energy-reg
« Reply #2 on: January 22, 2015, 08:17 »
Quote from: Anuja on January 22, 2015, 06:52
How good is a value of 20eV as Formation Energy? Any comment on the stability of system.
In principle, the more negative value of formation energy, the system would be more stable. It is difficult to judge the stability only from the absolute value of the formation energy, because the estimation of formation energy depends on the chosen reference.
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Offline zh

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Re: Formation energy-reg
« Reply #3 on: January 25, 2015, 03:41 »
Quote from: Anuja on January 22, 2015, 13:16
This is a positive value that is obtained using the formula of formation energy.
Of course, I know that you obtained it by using the formula of formation energy. In the formula, there are several terms.
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