SCAN density functional for the thermodynamical stability of solids with and without the van der Waals correction*

Density functional theory has emerged as a powerful tool for predicting the thermodynamic stability of solid-state compounds, and improvements to the underlying exchange-correlation functional can make those predictions more reliable. The newly developed r²SCAN meta-GGA functional enhances the numerical stability of SCAN [1] while retaining its accuracy on molecules and solids [2]. Meanwhile, the combination of SCAN with the rVV10 long-range correlation is known to be reliable for studying layered materials [3]. Here, we compare the performance of SCAN, r²SCAN, SCAN+rVV10, and r²SCAN+rVV10 for predicting formation energies, volumes, and band gaps. The test set consists of 1015 solids displaying a wide range of bonding environments, chemistries, and properties. Additionally, we assess the thermodynamic stability of compounds by calculating the enthalpy of decomposition with respect to the appropriate competing phases.

 

[1] J. Sun, A. Ruzsinszky, and J. Perdew, Physical Review Letters 115, 1 (2015).

[2] J. W. Furness, A. D. Kaplan, J. Ning, J. Perdew, and J. Sun, The Journal of Physical Chemistry Letters 11, 8208 (2020).

[3] H. Peng, Z. Yang, J. Perdew, and J. Sun, Phys. Rev. X 6, 041005 (2016).