Weak electron-phonon coupling in layered electrides

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(4)

Published: Jan. 7, 2025

In layered electrides, the conducting electrons fill two-dimensional interstitial voids between atomic planes, which is expected to result in weakened electron-phonon coupling and give rise high mobility conductivity. this paper, using density functional theory, we explore room-temperature scattering transport properties of seven electrides belonging alkaline earth subpnictogenide family (Ca2N, Sr2N, Sr2P, Ba2N, Ba2P, Ba2As, Ba2Sb) compare them three traditional high-conductivity metals (Cu, Au, Al). Several are found have low rates compared with metals, resulting from weak interaction, 3 13× lower than shown originate spatial separation lattice. Sr2N Ca2N predicted be best conductors among anisotropy, due reduced leading long average mean-free paths for backscattering reaching 48 nm. However, display highest conductivities owing their larger distribution modes, originating higher electronic velocities. These findings may help guide discovery exceptionally record locked icon Physics Subject Headings (PhySH)Electrical conductivityElectronic structureTransport phenomenaLayered crystalsBoltzmann theoryDensity theoryLandauer formula

Language: Английский

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Electronic correlations and intrinsic magnetism of interstitial quasi-atomic states in Li₈Au electride

Physical Chemistry Chemical Physics, Journal Year: 2024, Volume and Issue: 26(25), P. 17854 - 17859

Published: Jan. 1, 2024

Our study enhances the general understanding of importance many-body effects in interstitial quasi-atomic (ISQ) subsystem electronic states and reveals mechanism formation intrinsic magnetic moments Li 8 Au electride.

Language: Английский

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Ambient pressure superconductivity mediated by vanadium d electrons in electride 2H−VN2

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(6)

Published: Feb. 28, 2025

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Tunable electronic and magnetic properties of monolayer electride Hf2S by N decorating

Applied Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 163020 - 163020

Published: March 1, 2025

Language: Английский

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Electride pure α-Zr: interstitial electrons induced type-II nodal line

Journal of Physics Condensed Matter, Journal Year: 2024, Volume and Issue: 36(30), P. 305702 - 305702

Published: April 25, 2024

Abstract Electrides have attracted significant attention in the fields of physics, materials science, and chemistry due to their distinctive electron properties characterized by weak nuclear binding. In this study, based on first-principles calculations symmetry analysis, we report that pure zirconium with alpha-phase ( α -Zr) is expected be electrically neutral electride topological nodal loop. Furthermore, loop located at k z = 0 plane exhibits a clear drumhead-like surface state. The energy levels can regulated applying uniaxial strain, resulting being closer Fermi level. Remarkably, work function Zr shows anisotropy along (001), (100), (110) directions, particularly low 3.14 eV surface. Therefore, predict -Zr provides promising platform for future research electrides.

Language: Английский

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Monolayer Ta2Se: A low-cost catalyst with enhanced stability and high basal plane activity for oxygen reduction reaction

Materials Today Sustainability, Journal Year: 2024, Volume and Issue: 27, P. 100851 - 100851

Published: May 24, 2024

Language: Английский

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Zero‐Dimensional Interstitial Electron‐Induced Spin–Orbit Coupling Dirac States in Sandwich Electride

Small Science, Journal Year: 2024, Volume and Issue: unknown

Published: July 5, 2024

The development of inorganic electrides offers new possibilities for studying topological states due to the nonnuclear‐binding properties displayed by interstitial electrons. Herein, a sandwich electride 2[CaCl] + :2e − is designed, featuring tetragonal lattice structure, including two atomic layers and one electron layer. electrons form nonsymmorphic‐symmetry‐protected Dirac points (DPs) at X M points, which are robust against spin–orbit coupling effect. DPs exhibit an approximately elliptical shape, characterized relatively high anisotropy, resulting from interplay between layers. In addition, possesses lower work function (WF) (3.43 eV), endowing it with electron‐supplying characteristics. Due low WF electrons, loaded Ru shows outstanding catalytic performance N 2 cleavage. A potential research platform exploring formation promoting nitrogen cracking in provided.

Language: Английский

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Topological electride Hf₂Se: Enhanced hydrogen evolution reaction activity from nontrivial topological Fermi arc

EcoEnergy, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 27, 2024

Abstract Recently, the emergence of topological electride catalysts has attracted significant attention in fields condensed matter physics, chemistry, and materials science. In this study, we found that Hf 2 Se exhibits various types quantum states under constraint symmetric operations, particularly Weyl point (WP) located at K valley. The WP is closely aligned with Fermi level generates an extensive arc surface state on (001) surface. addition, a lower work function Remarkably, extremely high stability both air water environments. catalytic activity for hydrogen evolution reaction (HER) was significantly improved by utilizing its robust low function. Therefore, provide new insight into application electrides HER.

Language: Английский

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Transport and scattering of confined electrons in electrides

MRS Communications, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 20, 2024

Language: Английский

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