You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
22 lines
1.6 KiB
22 lines
1.6 KiB
3 years ago
|
@article{obata_improving_2015,
|
||
|
|
title = {Improving the {Description} of {Nonmagnetic} and {Magnetic} {Molecular} {Crystals} via the van der {Waals} {Density} {Functional}},
|
||
|
|
volume = {84},
|
||
|
|
issn = {0031-9015},
|
||
|
|
url = {http://journals.jps.jp/doi/abs/10.7566/JPSJ.84.024715},
|
||
|
|
doi = {10.7566/JPSJ.84.024715},
|
||
|
|
abstract = {We have derived and implemented a stress tensor formulation for the van der Waals density functional (vdW-DF) with spin-polarization-dependent gradient c
|
||
|
|
orrection (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 generalize
|
||
|
|
d 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.},
|
||
|
|
number = {2},
|
||
|
|
urldate = {2017-07-29},
|
||
|
|
journal = {J. Phys. Soc. Jpn.},
|
||
|
|
author = {Obata, Masao and Oda, Tatsuki and Nakamura, Makoto and Hamada, Ikutaro},
|
||
|
|
month = jan,
|
||
|
|
year = {2015},
|
||
|
|
pages = {024715},
|
||
|
|
file = {Full Text PDF:/home/aku/.zotero/zotero/cj95rjne.default/zotero/storage/8E9JFEFK/Obata et al. - 2015 - Improving the Description of Nonmagnetic and Magne.pdf:
|
||
|
|
application/pdf;Snapshot:/home/aku/.zotero/zotero/cj95rjne.default/zotero/storage/ZJNEANHK/JPSJ.84.html:text/html}
|
||
|
|
}
|