Prediction of crystalline Ta4O9 phase using first principles-based cluster expansion calculations
Tantalum is the only element of Group 5 in the periodic table that lacks any experimental reports on the existence of reduced crystalline oxide between the pentoxide (Ta2O5) and the dioxide (TaO2). We computationally predict the existence of a novel tantalum oxide with Ta4O9 stoichiometry, which lie...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-12-01
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| Series: | APL Materials |
| Online Access: | http://dx.doi.org/10.1063/5.0027018 |