Prediction of four Si3N4 compounds by first-principles calculations
Four Si3N4 crystal structures were predicted using an ab initio evolutionary methodology. The mechanical and dynamic stabilities were confirmed by the density functional theory assuming zero-pressure conditions. Energetic stability calculations indicated that the structures are metastable phases at...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-04-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0130194 |