Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation
First-principles calculations based on density functional theory enable us to quantify the thermal equilibrium concentration of a point defect through calculating the formation energy of the defect. In order to know the formation energy, we need three parameters: the energy difference between defect...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2007-01-01
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| Series: | Science and Technology of Advanced Materials |
| Online Access: | http://www.iop.org/EJ/abstract/1468-6996/8/6/A12 |