Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca<sub>3</sub>Si

Sa, Biswanath; Xiong, Rui; Wen, Cuilian; Li, Yanling; Lin, Peng; Lin, Qilang; Anpo, Masakazu; Sun, Zhimei

doi:10.1021/acs.jpcc.0c00921

Cited by 24 publications

(24 citation statements)

References 60 publications

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“…(e.g., 0.4 K for C12A7 : e − [10], 4.7 K for Ca 2 N [81], and 0.33-0.59 K for Y 2 C [82,83]), and comparable to 9.4 K for Nb 5 Ir 3 [84]. On the other hand, the pressure-induced increase of T c shows the same trend as in other electrides C12A7 : e − [85], Ca 3 Si [86], and Li 5 C [32], but is opposite to Li 6 P [17]. Analyzing the pressure dependence of λ and the logarithmic average phonon frequency (ω log ), it is apparent that pressure-induced increase of T c in Li 9 Te is dominated by the enhancement of λ [Fig.…”

Section: Electronic Property and Superconductivitymentioning

confidence: 56%

Pressure-induced superconductivity in Li-Te electrides

Zhang

Bergara

et al. 2021

Phys. Rev. B

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Electrides, which accommodate excess of electrons in lattice interstitials as anions, usually exhibit interesting properties and broad applications. Until now, most electrides, especially at high pressures, show semiconducting/insulating character arising from the strong localization of interstitial and orbital electrons. However, modulating their connectivity could turn them into metals and even superconductors. In this work, with the aid of first-principles particle swarm optimization, we have identified a series of pressure-induced Li-rich electrides in the Li-Te system, in which hollow Li n polyhedra accommodate the excess of electrons. With increasing Li content, these electrides undergo an interesting structural evolution. Meanwhile, the connection type of Li n polyhedra experiences transitions from vertex-or edge sharing, to face sharing, leading to a diverse distribution and connectivity of interstitial electrons. All identified electrides exhibit anionic electrons-dominated metallicity. More interestingly, Li 9 Te, with the highest content of Li 6 octahedra, is superconducting with a critical temperature (T c ) of 10.2 K at 75 GPa, which is much higher than typical electrides (e.g., 12CaO • 7Al 2 O 3 , Ca 2 N, and Y 2 C). Its superconductivity mainly originates from the coupling between hybridized electrons (anionic and atomic non-s-state ones) and Te-dominated phonons.

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Section: Electronic Property and Superconductivitymentioning

confidence: 56%

Pressure-induced superconductivity in Li-Te electrides

Zhang

Bergara

et al. 2021

Phys. Rev. B

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“…However, a predicted metastable phase for Li 3 S achieves T c = 80 K at 500 GPa, as pointed out years ago by Kokail and co-workers . Very recently, as pointed out by Zhang and also to our knowledge, at high pressures, only few electrides have been reported to be superconductors and most of them have low T c values. − ,, …”

Section: Introductionmentioning

confidence: 73%

“…12 Zhang 5 and also to our knowledge, at high pressures, only few electrides have been reported to be superconductors and most of them have low T c values. [9][10][11][12][13]24,25 In this sense, we present a new predicted 2D electride, Li 5 C, which at high pressures is a superconductor with hexagonal symmetry (P6/mmm). This compound shows stability in the range from 50 to 210 GPa under phonon analysis and ab initio molecular dynamics (AIMD) simulations.…”

Section: ■ Introductionmentioning

confidence: 99%

Predicted Superconductivity in the Electride Li₅C

2021

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Superconductivity under pressure is a very important research path for finding new superconductors, and electrides have been shown to present superconductivity under pressure. In the present work, using density functional theory (DFT) in association with the particle swarm search method (PSO), we discovered a remarkable electride superconductor Li 5 C with P6/mmm symmetry. This newly predicted material has stability in the range from 50 to 210 GPa, confirmed by phonon analysis and ab initio molecular dynamics. This electride has a two-dimensional (2D) hexagonal anionic electron topology, creating connected electronic channels in the interstitial sites of the crystal. We also show that Li 5 C has a significant conventional electron−phonon coupling with superconducting critical temperatures (T c ) estimated up to 48.3 K at 210 GPa, which is the highest T c value already reported for lithium−carbon compounds and one of the highest known transition temperatures predicted for electrides. Even at moderate pressure (50 GPa), this material shows a relatively high T c value (14.2 K).

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“…To further confirm the electride nature of Ba 3 N, we artificially constructed three structures (Ba 3 N- e – , Ba 3 N-2 e – , and Ba 3 N-3 e – ) by removing three electrons from the primitive cell of Ba 3 N one by one and calculated their ELF ( Figure S3 in the Supporting Information). 42 , 43 It shows that with the removal of electrons, the confined electrons gradually decrease until all disappear.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains

et al. 2022

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Electrides, a unique type of compound where electrons act as anions, have a high electron mobility and a low work function, which makes them promising for applications in electronic devices and high-performance catalysts. The discovery of novel electrides and the expansion of the electride family have great significance for their promising applications. Herein, we reported four three-dimensional (3D) electrides by coupling crystal structure database searches and first-principles electronic structure analysis. Subnitrides (Ba 3 N, LiBa 3 N, NaBa 3 N, and Na 5 Ba 3 N) containing one-dimensional (1D) [Ba 3 N] 3+ chains are identified as 3D electrides for the first time. The anionic electrons are confined in the 3D interstitial space of Ba 3 N, LiBa 3 N, NaBa 3 N, and Na 5 Ba 3 N. Interestingly, with the increase of Na content, the excess electrons of Na 5 Ba 3 N play two roles of metallic bonding and anionic electrons. Therefore, the subnitrides containing 1D [Ba 3 N] 3+ chains can be regarded as a new family of 3D electrides, where anionic electrons reside in the 3D interstitial spaces and provide a conduction path. These materials not only are experimentally synthesizable 3D electrides but also are promising to be exfoliated into advanced 1D nanowire materials. Furthermore, our work suggests a discovery strategy of novel electrides based on one parent framework like [Ba 3 N] 3+ chains, which would accelerate the mining of electrides from the crystal structure database.

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Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca₃Si

Cited by 24 publications

References 60 publications

Pressure-induced superconductivity in Li-Te electrides

Pressure-induced superconductivity in Li-Te electrides

Predicted Superconductivity in the Electride Li₅C

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains

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Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca3Si

Cited by 24 publications

References 60 publications

Pressure-induced superconductivity in Li-Te electrides

Pressure-induced superconductivity in Li-Te electrides

Predicted Superconductivity in the Electride Li5C

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba3N]3+ Chains

Contact Info

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Electronic Anisotropy and Superconductivity in One-Dimensional Electride Ca₃Si

Predicted Superconductivity in the Electride Li₅C

First-Principles Study of Three-Dimensional Electrides Containing One-Dimensional [Ba₃N]³⁺ Chains