| Autor: |
Zhachuk, Ruslan A., Coutinho, José |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Physical Review B 105, 245306 (2022) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevB.105.245306 |
| Popis: |
We investigate the relative thermodynamic stability of the $3\times3$, $5\times5$, $7\times7$, $9\times9$ and infinitely large structures related to the dimers-adatoms-stacking faults family of Si$(111)$ surface reconstructions by means of first-principles calculations. Upon accounting for the vibrational contribution to the surface free energy, we find that the $5\times5$ structure is more stable than the $7\times7$ at low temperatures. While a phase transition is anticipated to occur at around room temperature, the $7\times7\rightarrow5\times5$ transformation upon cooling is hindered by the limited mobility of Si atoms. The results not only flag a crucial role of vibrational entropy in the formation of the $7\times7$ structure at elevated temperatures, but also point for its metastable nature below room temperature. |
| Databáze: |
arXiv |
| Externí odkaz: |
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