Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity
Using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures. In addition to the well-known tI 12-Ca 2 Bi and oS 12-CaBi 2 , a few more structures were found by our c...
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| Published in: | Scientific reports Vol. 5; no. 1; p. 9326 |
|---|---|
| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
London
Nature Publishing Group UK
20.03.2015
Nature Publishing Group |
| Subjects: | |
| ISSN: | 2045-2322, 2045-2322 |
| Online Access: | Get full text |
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| Summary: | Using a variable-composition
ab initio
evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures. In addition to the well-known
tI
12-Ca
2
Bi and
oS
12-CaBi
2
, a few more structures were found by our calculations, among which phase transitions were also predicted in Ca
2
Bi (
tI
12 →
oI
12 →
hP
6), Ca
3
Bi
2
(
hP
5 →
mC
20 →
aP
5) and CaBi (
tI
2 →
tI
8), as well as a new phase (Ca
3
Bi) with a
cF
4 structure. All the newly predicted structures can be both dynamically and thermodynamically stable with increasing pressure. The superconductive properties of
cF
4-CaBi
3
,
tI
2-CaBi and
cF
4-Ca
3
Bi were studied and the superconducting critical temperature
T
c
can be as high as 5.16, 2.27 and 5.25 K, respectively. Different superconductivity behaviors with pressure increasing have been observed by further investigations. |
|---|---|
| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 content type line 23 |
| ISSN: | 2045-2322 2045-2322 |
| DOI: | 10.1038/srep09326 |