Dataset Information

Hexagonal Zr₃X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States.

ABSTRACT: In recent years, topological semimetals/metals, including nodal point, nodal line, and nodal surface semimetals/metals, have been studied extensively because of their potential applications in spintronics and quantum computers. In this study, we predict a family of materials, Zr₃X (X = Al, Ga, In), hosting the nodal loop and nodal surface states in the absence of spin-orbit coupling. Remarkably, the energy variation of the nodal loop and nodal surface states in Zr₃X are very small, and these topological signatures lie very close to the Fermi level. When the effect of spin-orbit coupling is considered, the nodal loop and nodal surface states exhibit small energy gaps (<25 and 35 meV, respectively) that are suitable observables that reflect the spin-orbit coupling response of these topological signatures and can be detected in experiments. Moreover, these compounds are dynamically stable, and they consequently form potential material platforms to study nodal loop and nodal surface semimetals.

SUBMITTER: Xu H

PROVIDER: S-EPMC7710705 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Hexagonal Zr3X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States.

Xu Heju H Xi Hailong H Gao Yong-Chun YC

Frontiers in chemistry 20201119

In recent years, topological semimetals/metals, including nodal point, nodal line, and nodal surface semimetals/metals, have been studied extensively because of their potential applications in spintronics and quantum computers. In this study, we predict a family of materials, Zr3X (X = Al, Ga, In), hosting the nodal loop and nodal surface states in the absence of spin-orbit coupling. Remarkably, the energy variation of the nodal loop and nodal surface states in Zr3X are ver ...[more]

PMID: 33330404

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Project description:Several "Beyond Li-Ion Battery" concepts such as all solid-state batteries and hybrid liquid/solid systems envision the use of a solid electrolyte to protect Li-metal anodes. These configurations are very attractive due to the possibility of exceptionally high energy densities and high (dis)charge rates, but they are far from being realized practically due to a number of issues including high interfacial resistance and difficulties associated with fabrication. One of the most promising solid electrolyte systems for these applications is Al or Ga stabilized Li7La3Zr2O12 (LLZO) based on high ionic conductivities and apparent stability against reduction by Li metal. Nevertheless, the fabrication of dense LLZO membranes with high ionic conductivity and low interfacial resistances remains challenging; it definitely requires a better understanding of the structural and electrochemical properties. In this study, the phase transition from garnet (Ia3̅d, No. 230) to "non-garnet" (I4̅3d, No. 220) space group as a function of composition and the different sintering behavior of Ga and Al stabilized LLZO are identified as important factors in determining the electrochemical properties. The phase transition was located at an Al:Ga substitution ratio of 0.05:0.15 and is accompanied by a significant lowering of the activation energy for Li-ion transport to 0.26 eV. The phase transition combined with microstructural changes concomitant with an increase of the Ga/Al ratio continuously improves the Li-ion conductivity from 2.6 × 10-4 S cm-1 to 1.2 × 10-3 S cm-1, which is close to the calculated maximum for garnet-type materials. The increase in Ga content is also associated with better densification and smaller grains and is accompanied by a change in the area specific resistance (ASR) from 78 to 24 Ω cm2, the lowest reported value for LLZO so far. These results illustrate that understanding the structure-properties relationships in this class of materials allows practical obstacles to its utilization to be readily overcome.

Dataset Information

Hexagonal Zr₃X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States.

Publications

Hexagonal Zr<sub>3</sub>X (X = Al, Ga, In) Metals: High Dynamic Stability, Nodal Loop, and Perfect Nodal Surface States.

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