Physical Review B, volume 96, issue 14, publication number 144108
Hydrogen-rich scandium compounds at high pressures
1
Research Institute of Electrical Communication, Tohoku University, 2-1-1 Katahira, Aoba, Sendai, Miyagi 980-8577, Japan
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Publication type: Journal Article
Publication date: 2017-10-16
Journal:
Physical Review B
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.7
ISSN: 24699950, 24699969, 10980121, 1550235X
Abstract
Scandium hydrides at high pressures have been investigated by using ab initio density functional calculations. Although the stable scandium hydride so far known to have the highest content rate of hydrogen is ${\mathrm{ScH}}_{3}$, other more hydrogen-rich compounds are found to be possible at high pressures. These are ${\mathrm{ScH}}_{4}$ in the $I4/mmm$ structure above 160 GPa, ${\mathrm{ScH}}_{6}$ in the $P{6}_{3}/mmc$ structure from 135 to 265 GPa, and ${\mathrm{ScH}}_{6}$ in the $Im\overline{3}m$ structure above 265 GPa. The three phases are all metallic, and the superconducting transition temperatures estimated from the extended McMillan equation are 67 K in the $I4/mmm\phantom{\rule{4pt}{0ex}}{\mathrm{ScH}}_{4}$ at 195 GPa, 63 K in the $P{6}_{3}/mmc\phantom{\rule{4pt}{0ex}}{\mathrm{ScH}}_{6}$ at 145 GPa, and 130 K in the $Im\overline{3}m\phantom{\rule{4pt}{0ex}}{\mathrm{ScH}}_{6}$ at 285 GPa. While the $I4/mmm$ tetrahydride and the $Im\overline{3}m$ hexahydride were similarly predicted for yttrium (another group-3 element), the $P{6}_{3}/mmc$ hexahydride is possible only for scandium. The smaller atomic size of scandium stabilizes the $P{6}_{3}/mmc$ structure, and other nearby $d$-block elements, whose atomic sizes are smaller or comparable, might be likewise capable of forming such polyhydrides.
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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TY - JOUR
DO - 10.1103/PhysRevB.96.144108
UR - https://doi.org/10.1103%2FPhysRevB.96.144108
TI - Hydrogen-rich scandium compounds at high pressures
T2 - Physical Review B
AU - ABE, KAZUTAKA
PY - 2017
DA - 2017/10/16 00:00:00
PB - American Physical Society (APS)
IS - 14
VL - 96
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
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@article{2017_ABE,
author = {KAZUTAKA ABE},
title = {Hydrogen-rich scandium compounds at high pressures},
journal = {Physical Review B},
year = {2017},
volume = {96},
publisher = {American Physical Society (APS)},
month = {oct},
url = {https://doi.org/10.1103%2FPhysRevB.96.144108},
number = {14},
doi = {10.1103/PhysRevB.96.144108}
}