<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>MgTa</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
: A reference Dirac semimetal

Wu, Quansheng; Piveteau, Christophe; Song, Zhida; Yazyev, Oleg V.

doi:10.1103/physrevb.98.081115

Cited by 23 publications

(15 citation statements)

References 48 publications

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“…On the other hand, nitrogen-poor nitrides possess metallic bonding punctuated by charge-localization on nitrogen atoms, which can lead to complex electronic and magnetic structures 64 and may serve as the basis for novel superconductors and topologicallyprotected quantum materials. 65,66,67 Modifying the nitrogen stoichiometry within a chemical space can be an effective strategy to compositionally tune the electronic structure between the reductive and inductive effect. For example, varying the Zn/Mo ratio in a wurtzite-based Zn-Mo-N compound can modulate the molybdenum oxidation state from Mo 4+ to Mo 6+ , turning conductive ZnMoN2 into insulating Zn3MoN4, a wide-bandgap semiconductor.…”

Section: Electronic Origin Of Ternary Nitride Stabilitymentioning

confidence: 99%

A map of the inorganic ternary metal nitrides

et al. 2019

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Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation-from which we experimentally realized 7 new Zn-and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity, and covalency of solid-state bonding from the DFTcomputed electron density, we reveal the complex interplay between chemistry, composition, and electronic structure in governing large-scale stability trends in ternary nitride materials.

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Section: Electronic Origin Of Ternary Nitride Stabilitymentioning

confidence: 99%

A map of the inorganic ternary metal nitrides

et al. 2019

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“…The Dirac nodal phase may host a unique type of surface states: Fermi arcs connecting the projections of the Dirac points at a surface [10,13,14,17,[25][26][27]. Experimentally [32][33][34][35], the Dirac semimetals Na 3 Bi and Cd 3 As 2 have been demonstrated [13,14], with a pair of Fermi arcs observed via the angle resolved photoemission spectroscopy (ARPES) [36], which can give rise to nonlocal cyclotron orbits [37,38].…”

mentioning

confidence: 99%

Composite Dirac semimetals

Zhu

et al. 2019

Phys. Rev. B

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Weak topological insulators and Dirac semimetals are gapped and nodal phases with distinct topological properties, respectively. Here, we propose a novel topological phase that exhibits features of both and is dubbed composite Dirac semimetal (CDSM). In its bulk, the CDSM has a pair of Dirac points and a pair of bands inverted along a high-symmetry path. At side surfaces, a pair of Fermi arcs connecting the projected Dirac points coexist with a pair of Fermi loops traversing the surface Brillouin zone. A nonsymmorphic symmetry dictates degeneracies between the Fermi arcs and the Fermi loops. We characterize the CDSM by multiple topological invariants and show that, under a transition without breaking any symmetry, it deforms into a topological crystalline insulator hosting two pairs of surface Fermi loops. We demonstrate the CDSM in two models and predict its realization in the KAuTe-family materials.

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“…Topological semimetals have linear electronic dispersion in their BZ and are broadly classified based on the degeneracy at these crossing points. The triply degenerate topologically protected nodes or triple points are predicted to exist in several materials 25 – 29 in the last few years. These triple points are protected by coexistence of both three-fold rotational symmetry and vertical mirror symmetries (together referred to as symmetry).…”

Section: Resultsmentioning

confidence: 99%

Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys

Bhattacharya

Bhardwaj

Mani

et al. 2021

Sci Rep

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Topologically non-trivial electronic structure is a feature of many rare-earth half-Heusler alloys, which host atoms with high spin-orbit coupling bringing in the non-triviality. In this article, using the first-principles simulations, rare-earth half-Heusler YPdBi, ScPdBi, LaPdBi, LuPdBi, YPtBi and LuPtBi alloys are studied under strain to reveal multiple band inversions associated with topological phase transitions. From our simulations we find that, as a result of first band-inversion, the Brillouin zone of the diamagnetic half-Heusler alloys hosts eight triple points whereas, the second band inversion causes the emergence of sixteen more triple points. These band-inversions are observed to be independent of the spin-orbit coupling and are the reason behind increasing occupation of bismuth 7s orbitals as volume of the unit cell increases. The surface electronic transport in different triple point semi-metallic phases is found to evolve under strain, as the number of Fermi arcs change due to multiple band inversions. Once the second band inversion occurs, further application of tensile strain does not increase the number of triple points and Fermi arcs. However, increasing tensile strain (or decreasing compressive strain) pushes the triple point crossing to higher momenta, making them more effective as source of highly mobile electrons. These observations make a pathway to tune the bulk as well as surface transport through these semi-metals by application of tensile or compressive strain depending on the unstrained relative band-inversion strength of the material.

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MgTa2N3 : A reference Dirac semimetal

Cited by 23 publications

References 48 publications

A map of the inorganic ternary metal nitrides

A map of the inorganic ternary metal nitrides

Composite Dirac semimetals

Strain-tunable triple point Fermions in diamagnetic rare-earth half-Heusler alloys

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