تقرير
Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
| العنوان: | Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional |
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| المؤلفون: | Obata, Masao, Nakamura, Makoto, Hamada, Ikutaro, Oda, Tatsuki |
| المصدر: | J. Phys. Soc. Jpn. 84, 024715 (2015) |
| سنة النشر: | 2015 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Physics - Computational Physics, Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | 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 {\alpha}-phase, which are in good agreement with the experiment. Comment: 22 pages, 5 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.7566/JPSJ.84.024715 |
| URL الوصول: | http://arxiv.org/abs/1501.05081 |
| رقم الأكسشن: | edsarx.1501.05081 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.7566/JPSJ.84.024715 |
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