Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening
文献信息
Yang Sun, Renhai Wang, Yimei Fang, Shunqing Wu, Qiubao Lin, Kai-Ming Ho
Boron–carbon compounds have been shown to have feasible superconductivity. In our earlier paper [Zheng et al., Phys. Rev. B, 2023, 107, 014508], we identified a new conventional superconductor of LiB3C at 100 GPa. Here, we aim to extend the investigation of possible superconductivity in this structural framework by replacing Li atoms with 27 different cations from periods 3, 4, and 5 under pressures ranging from 0 to 100 GPa. Using the high-throughput screening method of zone-center electron–phonon interaction, we found that ternary compounds like CaB3C, SrB3C, TiB3C, and VB3C are promising candidates for superconductivity. The consecutive calculations using the full Brillouin zone confirm that they have a Tc of <31 K at moderate pressures. Our study demonstrates that fast screening of superconductivity by calculating zone-center electron–phonon coupling strength is an effective strategy for high-throughput identification of new superconductors.
相关文献
Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations
Teng-Fei Lu, Wei Li, Jie Chen, Fu-Quan Bai, Jian Wang, Ling-Jun He, Hong-Xing Zhang
DOI: 10.1039/C6CP05649K
On the calculation of equilibrium thermodynamic properties from molecular dynamics
Peter V. Coveney, Shunzhou Wan
DOI: 10.1039/C6CP02349E
Tuning electronic structures of the stanene monolayer via defects and transition-metal-embedding: spin–orbit coupling
Wenqi Xiong, Congxin Xia, Tianxing Wang, Juan Du, Yuting Peng, Xu Zhao, Yu Jia
DOI: 10.1039/C6CP04794G
Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction
Amelia W. Ray, Jay Agarwal, Ben B. Shen, H. F. Schaefer, III, Robert E. Continetti
DOI: 10.1039/C6CP06409D
Controlled fabrication of mesoporous TiO2 hierarchical structures as scattering layers to enhance the power conversion efficiency of dye-sensitized solar cells
Dae-Kue Hwang, Shi-Joon Sung
DOI: 10.1039/C6CP05999F
125Te NMR provides evidence of autoassociation of organo-ditellurides in solution
P. J. W. Elder, I. Vargas-Baca
DOI: 10.1039/C6CP05892B
Unlocking the observation of different proton populations in fluorinated polymers by solid-state 1H and 19F double resonance NMR spectroscopy
P. Goossens, F. Saïdi, J. A. Martens
DOI: 10.1039/C6CP04139F
Growth mechanism of Ge-doped CZTSSe thin film by sputtering method and solar cells
Jinze Li, Jieyi Chen, Jiale Yang
DOI: 10.1039/C6CP05671G
您可能还喜欢
4,5-二甲基-2-硝基苯甲酸(CAS号:4315-14-4)的市场或研究趋势如何?
4,5-二甲基-2-硝基苯甲酸主要应用于制药、染料和农药等行业。由于其潜在的毒性,其市场趋势可能受到法规限制和环保考量的影响,推动了替代产品的研发。在研究领域,...
处理直接黑22(CAS号:6473-13-8)时应注意哪些实验室安全事项?
处理直接黑22时应穿戴适当的个人防护装备(PPE),包括实验服、手套、护目镜和口罩。操作应在通风橱内进行,以避免吸入有害气体。如果发生泄漏,应立即清理,并使用大...
处理2,1,3-苯并噻二唑-4-基异氰酸酯(CAS号:342411-14-7)时应注意哪些实验室安全事项?
处理2,1,3-苯并噻二唑-4-基异氰酸酯时应注意以下安全事项:穿戴个人防护装备,如实验室外套、防护眼镜和手套;在通风橱中操作,确保良好的通风;保持实验室环境干...
如何处理含有Δ-8,9-脱氢雌酮(CAS号:204077-66-7)的废料?
含有Δ-8,9-脱氢雌酮的废料需要进行适当的处理以确保环境和人体安全。首先,收集废液并存放于密封容器中,避免泄漏。其次,可以考虑将其转化为无害物质或通过专业处理...
如何储存5-溴戊酸(CAS号:2067-33-6)?
5-溴戊酸应储存在阴凉、干燥、通风良好的环境中,避免阳光直射。建议在室温(约15-25°C)下保存,保持相对湿度低于60%。应使用密封的玻璃或塑料容器,并远离热...
4-(甲基亚磺酰基)苯胺(CAS号:22865-62-9)应用于哪些行业?
4-(甲基亚磺酰基)苯胺在医药、聚合物和传感器等领域有一定的应用。在医药方面,它可以用作合成药物的中间体;在聚合物领域,可以作为合成特殊性能高分子材料的单体;在...
什么是1-(2-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOHYDRAZIDE(CAS号:618092-58-3)?
1-(2-氟苯基)-5-甲基-1H-吡唑-4-亚甲基肼是一种有机化合物,其分子式为C9H9FN3O。该化合物具有特定的物理化学性质,如熔点、沸点等,但具体值需查...
Dauricumine(CAS号:345641-00-1)通常如何合成?
Dauricumine通常通过复杂的合成路线制备,涉及多个步骤,包括环化、氧化、卤化等反应。合成过程中使用了多种催化剂和试剂,例如金属催化剂、氧化剂等。产率通常...
5-氰基苯酞(CAS号:82104-74-3)安全吗?
5-氰基苯酞在正常使用条件下相对安全,但其具有一定的毒性,需谨慎操作。在实验或工业应用中,应采取适当的防护措施,如佩戴防护手套、护目镜和实验服,确保通风良好。误...
2-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-amine(CAS号:1186502-59-9)安全吗?
该化合物在使用时需要谨慎操作。虽然其毒性和健康风险尚未完全明确,但建议在通风良好的环境中操作,并穿戴适当的个人防护装备,如手套和防护眼镜。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














