Rich stoichiometries of stable Ca-Bi system: structure prediction and superconductivity

Scientific Reports
Xu Dong, Changzeng Fan

Abstract

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 tI12-Ca2Bi and oS12-CaBi2, a few more structures were found by our calculations, among which phase transitions were also predicted in Ca2Bi (tI12 → oI12 → hP6), Ca3Bi2 (hP5 → mC20 → aP5) and CaBi (tI2 → tI8), as well as a new phase (Ca3Bi) with a cF4 structure. All the newly predicted structures can be both dynamically and thermodynamically stable with increasing pressure. The superconductive properties of cF4-CaBi3, tI2-CaBi and cF4-Ca3Bi were studied and the superconducting critical temperature Tc 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.

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Citations

May 17, 2017·Chemical Science·Maximilian AmslerChris Wolverton
Jul 21, 2016·Physical Chemistry Chemical Physics : PCCP·M J WiniarskiT Klimczuk
May 15, 2020·The Journal of Physical Chemistry Letters·Yanfeng LyuPaul C W Chu

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Software Mentioned

Quantum Espresso
Vienna ab initio simulation package ( VASP )
PHONOPY
USPEX

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