Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability
The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount in the study of the phase stability of known and predicted compounds. In this work, we present a comparison between reaction energies provide...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2012
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| Online Access: | http://hdl.handle.net/1721.1/71707 |