Prediction of Superconducting RbBSi Compounds under Pressure
doi: 10.11858/gywlxb.20230765
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摘要: 对RbBSi化合物在0～100 GPa压力范围内进行了广泛的群体智能结构搜索。提出了RbBSi的3种不同相，并通过第一性原理计算了其稳定性、电子结构和潜在的超导电性。在所研究的压力范围内，所有预测相在热力学和动力学上都是稳定的。3个相的能带都穿过费米能级，表明结构具备金属性。此外，P4/nmm-RbBSi在常压下的超导转变温度为14.4 K。这项工作加深了人们对碱金属硼硅化合物在超导体领域的理解，有望拓宽碱金属硼硅化合物在超导体领域的应用。Abstract: In this work, we have performed extensive swarm-intelligence structures searching simulations on the RbBSi compounds within the pressure range from 0 to 100 GPa. We have proposed three different phases of RbBSi, of which the stability, the electronic structure and the potential superconductivity were calculated by first-principles calculations. All predicted phases are thermodynamically and dynamically stable within the studied pressure range. The bands of the three phases crossing the Fermi level indicate the structures are all metallic. In addition,P4/nmm-RbBSi is a superconductor withTc of 14.4 K at ambient pressure. This work extends the understanding and potential application of alkali metal boron-silicide compounds in the field of superconductor.
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Figure 1. The predicted crystal structures of the RbBSi: (a) P63/mmc, (b) C2/m, and (c) P4/nmm
Figure 2. Calculated formation enthalpies of RbBSi compounds with the P63mmc, C2/m, and P4/nmm structures
Figure 3. Phonon dispersion curves of the three structre of RbBSi under different pressures: (a) P63/mmc at 0 GPa, (b) C2/m at 0 GPa, (c) P4/nmm at 0 GPa, (d) P63/mmc at 10 GPa, (e) C2/m at 20 GPa, (f) P4/nmm at 40 GPa
Figure 4. Calculated band and densities of electronic states of RbBSi: (a) and (d) P63/mmc at 10 GPa, (b) and (e) C2/m at 20 GPa, (c) and (f) P4/nmm at 40 GPa
Figure 5. Calculated phonon dispersions, projected phonon density of states and Eliashberg spectral function α2F(ω) of the P4/nmm-RbBSi at standard atmospheric pressure
Table 1. Detailed structure information of the predicted RbBSi compounds at standard atmospheric pressure
Space group Lattice parameters Atomic positions P63/mmc a = b = 3.549 Å，c = 11.365 Å
α = β = 90°，γ = 120°Rb 2a (0, 0, 0)
B 2d (0.667, 0.333, 0.250)
Si 2c (0.667, 0.333, 0.750)C2/m a = 9.004 Å，b = 3.518 Å，c = 11.226 Å
α = γ = 90°，β = 109.3642°Rb 4i (0.532, 0, 0.770)
B 4i (0.903, 0, 0.489)
Si 4i (0.770, 0.500, 0.424)P4/nmm a = b = 3.752 Å，c = 11.170 Å
α = β = γ = 90°Rb 8j (0, 0.500, 0.736)
B 8j (0, 0.500, 0.084)
Si 4d (0.500, 0.500, 0)
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