Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional

Abstract

We have derived and implemented a stress tensor formulation for the van derWaals density functional (vdW-DF) with spin-polarization-dependent gradient correction (GC) recently proposed by the authors [J. Phys. Soc. Jpn. 82, 093701 (2013)] and applied it to nonmagnetic and magnetic molecular crystals under ambient condition. We found that the cell parameters of the molecular crystals obtained with vdW-DF show an overall improvement compared with those obtained using local density and generalized gradient approximations. In particular, the original vdW-DF with GC gives the equilibrium structural parameters of solid oxygen in the α-phase, which are in good agreement with the experiment.

arXiv comment22 pages, 5 figures

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• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• First-principles description of van der Waals-bonded spin-polarized systems using vdW-DF$+U$ method---application to solid oxygen at low pressure
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)