期刊
PHYSICAL REVIEW B
卷 105, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.105.094503
关键词
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资金
- National Key Research and Development Program of China [2021YFA1400203]
- National Natural Science Foundation of China [52090024, 12074138, 11874175, 11874176]
- Fundamental Research Funds for the Central Universities (Jilin University)
- Program for Jilin University Science and Technology Innovative Research Team
- Strategic Priority Research Program of Chinese Academy of Sciences [XDB33000000]
A new host-guest compound SrB3C3 with a sp(3)-bonded boron-carbon framework was synthesized under high pressure, where Sr2+ ions are inserted into the (B3C3)3- framework. Previous calculations show that this compound is a hole conductor and has a significant superconducting critical temperature under ambient pressure. By substituting Sr2+ ions with Rb ions of similar size, the electronic and superconductivity properties of the material can be modified. Through extensive simulations using density functional calculations and structure prediction methods, a phonon-mediated superconductor Rb0.5Sr0.5B3C3 with a remarkably high critical temperature under ambient pressure was predicted.
Recently, a host-guest clathrate SrB3C3 with sp(3)-bonded boron-carbon framework was synthesized at similar to 50 GPa. Based on electron count, the structure is understood as guest Sr2+ cations intercalated in the (B3C3)(3-) framework. Previous calculations suggest that SrB3C3 is a hole conductor with an estimated superconducting critical temperature (T-c) of 42 K at ambient pressure. If atoms with similar radius, such as Rb, can substitute Sr2+ in the lattice, the electronic as well as superconductivity properties of this material will be modified significantly. Here, we perform extensive simulations on the stability and physical properties of the Rb-Sr-B3C3 system using first-principles density functional calculation in combination with cluster expansion and the CALYPSO structure prediction method. We predict a phonon-mediated superconductor Rb0.5Sr0.5B3C3 with a remarkably high T-c of 75 K at ambient pressure, which is a significant improvement from the estimated value (42 K) in SrB3C3. The current results suggest that substitution of alkali atoms in synthesized clathrate SrB3C3 is a viable route toward high-T-c compounds.
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