Open Access
Novel high pressure structures and superconductivity of CaLi2.
Publication type: Journal Article
Publication date: 2010-04-29
scimago Q1
wos Q1
SJR: 2.856
CiteScore: 15.6
Impact factor: 9.0
ISSN: 00319007, 10797114
PubMed ID:
20482131
General Physics and Astronomy
Abstract
Using evolutionary methodology for crystal structure prediction, we explore high-pressure phases of CaLi2, a compound made of two elements that show anomalies upon compression. In addition to the known low-pressure Laves phases, we find two novel structures with space groups C2/c and P2{1}/c, stable at pressure ranges of 35-54 GPa and 54-105 GPa, respectively. It is found that decomposition into pure elements is energetically favorable at pressures of 20-35 GPa and above 105 GPa. Such decomposition-recombination-decomposition oscillating behavior with pressure is predicted for the first time in a binary compound. The C2/c and P2{1}/c phases are predicted to be superconductors, and the calculated T{c} of approximately 15 K at 45 GPa is in good agreement with experiment.
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Metrics
73
Total citations:
73
Citations from 2024:
13
(17%)
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GOST
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Xie Yu. et al. Novel high pressure structures and superconductivity of CaLi2. // Physical Review Letters. 2010. Vol. 104. No. 17. 177005
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Xie Yu., Oganov A. R., Ma Y. Novel high pressure structures and superconductivity of CaLi2. // Physical Review Letters. 2010. Vol. 104. No. 17. 177005
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RIS
Copy
TY - JOUR
DO - 10.1103/PhysRevLett.104.177005
UR - https://doi.org/10.1103/PhysRevLett.104.177005
TI - Novel high pressure structures and superconductivity of CaLi2.
T2 - Physical Review Letters
AU - Xie, Yu
AU - Oganov, A. R.
AU - Ma, Yan-Ming
PY - 2010
DA - 2010/04/29
PB - American Physical Society (APS)
IS - 17
VL - 104
PMID - 20482131
SN - 0031-9007
SN - 1079-7114
ER -
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BibTex (up to 50 authors)
Copy
@article{2010_Xie,
author = {Yu Xie and A. R. Oganov and Yan-Ming Ma},
title = {Novel high pressure structures and superconductivity of CaLi2.},
journal = {Physical Review Letters},
year = {2010},
volume = {104},
publisher = {American Physical Society (APS)},
month = {apr},
url = {https://doi.org/10.1103/PhysRevLett.104.177005},
number = {17},
pages = {177005},
doi = {10.1103/PhysRevLett.104.177005}
}
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