Electronic structure, doping effect and topological signature in realistic intermetallics Li3−xNaxM (x = 3, 2, 1, 0; M = N, P, As, Sb, Bi)

Literature Information

Publication Date 2020-02-28
DOI 10.1039/C9CP06033B
Impact Factor 3.676
Authors

Lei Jin, Xiaoming Zhang, Tingli He, Weizhen Meng, Xuefang Dai, Guodong Liu


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Abstract

Topological aspects of electronic structures have received intensive research interest in recent years. Here, we systematically investigate the electronic structure, doping effect and topological signature in a family of realistic compounds Li3−xNaxM (x = 3, 2, 1, 0; M = N, P, As, Sb, Bi). Without considering SOC, their electronic band structures show a doubly degenerate nodal line (NL) near the Fermi level in the Γ–A path. In addition, some compounds including Li2NaN, LiNa2N, Na3N and Na3Bi also exhibit one (or two) pair(s) of triply-degenerate nodal points (TDNPs) in the Γ–A path, locating at both sides of the Γ point. When SOC is taken into account, the band degeneracy of the NLs splits, and the scale of band splitting follows a positive correlation with the atomic weight of the M elements. Due to the band splitting by SOC, most of the Li3−xNaxM compounds show a pair of Dirac points (DPs) near the Fermi level. Very interestingly, we find that these DPs possess different types of band dispersions, namely type-I, type-II and the critical-type. The Fermi arcs from the DPs are identified. Our results indicate that Li3−xNaxM compounds are good candidates to study the novel properties of NLs, TDNPs, and DPs with different slopes of band dispersions.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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