Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules

التفاصيل البيبلوغرافية
العنوان: Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
المؤلفون: Obata, Masao, Nakamura, Makoto, Hamada, Ikutaro, Oda, Tatsuki
المصدر: J. Phys. Soc. Jpn. 82, 093701 (2013)
سنة النشر: 2013
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF improves the equilibrium distance and binding energy. In particular, one type of vdW-DF can describe such systems reasonably well. The van der Waals interaction has been confirmed to have an energy comparable to the magnetic one, while emerging at a distance rather longer than the latter.
نوع الوثيقة: Working Paper
DOI: 10.7566/JPSJ.82.093701
URL الوصول: http://arxiv.org/abs/1310.4104
رقم الأكسشن: edsarx.1310.4104
قاعدة البيانات: arXiv