Theoretical predictions of the melting point of silicon

Mehr zum Buch

Focusing on crystal structure prediction, the first part explores materials like selenium, tellurium, arsenic, and antimony, highlighting the significance of Van der Waals interactions that complicate density functional calculations. The second part addresses the prediction of silicon's melting temperature, revealing that earlier methods underestimated it. By employing the HSE06 functional, this work achieves a more accurate prediction, improving upon previous density functional theory calculations.