Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles
Yansun Yao, John S. Tse, Zhe Song, Dennis D. Klug, Jian Sun, Yvon Le Page
DOI 10.1103/PhysRevB.78.054506 · Physical Review B
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Abstract
Recently two high-pressure phases of Ca above 100 GPa have been identified and shown to possess high superconducting critical temperatures (Tc). Their crystal structures, however, are unknown. The search for low-enthalpy structures within the stability range using genetic algorithm and quasirandom methods yielded the same solutions. Both methods reveal a Pnma structure for Ca-IV and a Cmca structure for Ca-V. Calculated diffraction patterns are in substantial agreement with experiments. The proposed structures are both found to be superconducting, and the calculated Tc values are close to those observed for Ca-IV and Ca-V.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ca Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 25 | 161 GPa | unknown |
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