Scanning the latent phases and superconductivity in the Nb–Pb system at high pressure

Qin, Yanqing; Song, Jiexi; Chen, Xinyu; Shi, Diwei; Ren, Rongrong; Wang, Yaocen; Bai, Xiaojun; Yang, Xibei; Cao, Chongde

doi:10.1039/d3cp01006f

Cited by 3 publications

(2 citation statements)

References 56 publications

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“…As a highly effective means of fine-tuning electronic structures, the application of high pressure enables precise and continuous adjustments to both phonon and electronic energy bands. 18,23 In addition, given the fact that TaSb 2 compounds exhibiting topological properties, and encouraged by a series of recent achievements through the method of crystal structure search algorithms, [24][25][26][27] we systematically investigated the structures, topological, and superconducting properties of the predicted Ta-Sb binary phases at high pressure in this work. The high-pressure phase diagram of the Ta-Sb binary system was constructed for the first time.…”

Section: Introductionmentioning

confidence: 99%

A computational screening of Ta–Sb intermetallics at high pressure

Shi,

Song,

Qin

et al. 2024

Journal of Applied Physics

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The binary high-pressure phase diagram of the Ta–Sb system was constructed for the first time in this study, utilizing the evolutionary algorithm USPEX and density functional theory (DFT). Ten pressurized dynamically and mechanically stable or metastable novel phases of Ta–Sb were discovered, including I4/mmm-TaSb2, P4/nmm-TaSb, P-3-Ta2Sb7, I4/mmm-Ta2Sb3, P-4m2-Ta7Sb, Pm-3-Ta7Sb, Pmm2-Ta15Sb, P4/nmm-TaSb3, I4/mmm-Ta3Sb4, and I4/mmm-Ta2Sb5. The compounds P-4m2-Ta7Sb and Pmm2-Ta15Sb exhibit promising characteristics as non-centrosymmetric superconductors (NCSs), with their superconducting critical temperature (TC) being 3.831 and 3.221 K, respectively. The application of pressure tuning is predicted to transform the topological characteristics of P4/nmm-TaSb, causing it to transition from a topological insulator state to a Dirac semimetal state and ultimately reverting back to a topological insulator state. Therefore, the P4/nmm-TaSb compound is considered a promising candidate to investigate topological and superconducting excitations. Moreover, the mechanical and thermal properties of Ta–Sb binary phases were also investigated. The thermal conductivity of I4/mmm-TaSb2, P4/nmm-TaSb, and P4/nmm-TaSb3 all surpasses 20 W m−1 K−1 at 1000 K, showcasing their excellent thermal conductivity properties. The present study addresses the research gap concerning high-pressure structures in the Ta–Sb binary system, thereby offering valuable insights for the design and development of intermetallic compounds within this binary system.

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Section: Introductionmentioning

confidence: 99%

A computational screening of Ta–Sb intermetallics at high pressure

Shi,

Song,

Qin

et al. 2024

Journal of Applied Physics

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“…Among the various NCSs synthesized up to date, CaPtAs stands out as an intriguing compound for displaying the unique property of exhibiting simultaneously TRS breaking and nodal superconductivity, making CaPtAs a promising candidate material for exploring and constructing novel electronic excitations, such as Majorana zero modes. , The attractive benefits offered by CaPtAs make it urgent to conduct comprehensive screening and evaluation of undiscovered compounds in structures similar to CaPtAs. Utilizing the advancements in materials databases and computational science, − this study conducted a systematic high-throughput screening. Based on data-driven evaluation and first-principles calculations on alkali and alkaline–earth-based 1:1:1 compounds with CaPtAs structure, the stabilities and electronic properties of these compounds were evaluated.…”

Section: Introductionmentioning

confidence: 99%

High-Throughput Computational Screening and Design of CaPtAs-like Equiatomic Ternary Noncentrosymmetric Superconductors

Song,

Qin,

Shi

et al. 2023

J. Phys. Chem. C

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Noncentrosymmetric superconductors (NCSs) are promising candidates for investigating spontaneous time-reversal symmetry breaking and topological superconductivity. This study aims to present a computational materials discovery and design process for developing CaPtAs-like NCSs. Through a comprehensive screening based on first-principles calculations, the range of CaPtAs-like materials is expanded to 13 compounds with superior stabilities, thereby indicating a high likelihood of synthesis. Based on the symmetry indicators diagnosis, SrPtAs, NaPtSi, and SrPtP were screened out as good candidates for investigating nodal superconductivity. Moreover, KPtP, CaRhAs, and CaPtSi were proposed as possible topological superconductor candidates. This investigation serves to aid in the design and expansion of the viable phase space for CaPtAs-like NCSs, and this screening framework may be extended to other NCS systems.

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A High-Throughput Computational Screening of Tantalum Antimonide Phases at High Pressure

Shi,

Song,

Qin

et al. 2023

Preprint

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Scanning the latent phases and superconductivity in the Nb–Pb system at high pressure

Abstract: So far, few literatures have been reported on niobium-lead binary intermetallic compounds, which are expected to have very different properties compared to existing niobium-carbon binary compounds, due to the distinct...

Cited by 3 publications

References 56 publications

A computational screening of Ta–Sb intermetallics at high pressure

A computational screening of Ta–Sb intermetallics at high pressure

High-Throughput Computational Screening and Design of CaPtAs-like Equiatomic Ternary Noncentrosymmetric Superconductors

A High-Throughput Computational Screening of Tantalum Antimonide Phases at High Pressure

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