Alkali-metal-induced topological nodal line semimetal in layered XN2 (X = Cr, Mo, W)

Ebrahimian, Ali; Dadsetani, Mehrdad

doi:10.1007/s11467-018-0815-x

Cited by 9 publications

(6 citation statements)

References 61 publications

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“…Thus, in order to preserve the regular MoS 2 -like geometries, the surface chemical functionalization is required for the MN 2 nanosheets . Through full hydrogenation, halogenation, or decoration with alkali metals, the structural stability of H- and T-phases can be greatly enhanced in the MoN 2 X 2 and WN 2 X 2 (X = H, F–Cl, Li–K) nanosheets, which exhibit variable electronic behaviors after the functionalizations. − …”

Section: Introductionmentioning

confidence: 99%

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Ding

Wang

2021

J. Phys. Chem. C

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Motivated by the recent discovery of MA2Z4 family materials, we perform a systematic study on the structural stability and electronic properties of MSi2N4 nanosheets with 4d and 5d transition metals. We have identified 12 stable MSi2N4 nanosheets with trigonal prismatic (H-phase) or octahedral (T-phase) geometries, which have robust dynamic, mechanical, and thermal stabilities. It is found that most of the stable MSi2N4 nanosheets concentrate in the early transition-metal systems. Both the H- and T-phase geometries are stable in groups IIIB and IVB metal systems, while only the H-phase is stable for groups VB and VIB ones. Regarding the late transition-metal systems, only the PdSi2N4 and PtSi2N4 nanosheets with a T-phase geometry are stable. These MSi2N4 nanosheets exhibit versatile electronic properties depending on the number of valence electrons. Both the H- and T-YSi2N4 nanosheets present a half-metallic behavior, while the H-NbSi2N4 one is a promising ferrovalley material with a large valley polarization. The H-MoSi2N4, H-WSi2N4, T-PdSi2N4, and T-PtSi2N4 nanosheets have appropriate band edge energies, which are suitable for water splitting under a pH neutral environment. The semiconducting MSi2N4 nanosheets can even form diverse band alignments, including types I, II, and V, with the H-MoS2 nanosheet. Our study unveils the robust structural stability and versatile electronic properties of 4d/5d MSi2N4 nanosheets, which enable their potential applications in electronics, spintronics, and valleytronics.

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Section: Introductionmentioning

confidence: 99%

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Ding

Wang

2021

J. Phys. Chem. C

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“…Two-dimensional (2D) materials with tunable topological and electronic properties via surface termination, are a paradigm for designing materials that incorporate both superconductivity and the topological band structure [14][15][16]. More speculative effects arise in such a system providing a platform to learn novel effect in spintronics and topological qubit.…”

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confidence: 99%

Dirac fermions and superconductivity in the two-dimensional transition metals MOH(M=Zr,Hf)

Ebrahimian¹,

Dadsetani²,

Asgari³

2019

Phys. Rev. B

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Discovering new two-dimensional (2D) Dirac semimetals incorporating both superconductivity and the topological band structure provides a novel platform for realizing the intriguing applications of massless Dirac fermions and Majorana quasiparticles, ranging from high-speed quantum devices at the nanoscale to topological quantum computations. In this work, utilizing first-principles calculations and symmetry analysis, we introduce MOH (M= Zr, Hf) as a new topological Dirac superconductor with Dirac points close to a Fermi level which are connected with nearly flat edge states as a striking feature of topological semimetals. Our calculations show that ZrOH as a 2D Dirac semimetal can exhibit superconductivity and is a novel platform for studying the interplay between superconductivity and Dirac states in low-dimensional materials.

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“…These zero-dimensional nodal points are fourfold degenerate appropriate to the presence of time-reversal symmetry (TRS) and inversion symmetry (IS). Two bands may also intersect linearly along a one-dimensional manifold in the reciprocal space [3][4][5][6][7] of nodal line semimetals (NLSs). Near to such a band crossing point, the tilt of the linear spectrum can be typically used to correctly classify the nodal points.…”

Section: Introductionmentioning

confidence: 99%

Topological phases in $α$-Li$_{\rm 3}$N-type crystal structure of light-element compounds

Ebrahimian,

Asgari,

Dadsetani

2020

Preprint

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Materials with tunable topological features, simple crystal structure and flexible synthesis, are in extraordinary demand towards technological exploitation of unique properties of topological nodal points. The controlled design of the lattice geometry of light elements is determined by utilizing density functional theory and the effective Hamiltonian model together with the symmetry analysis. This provides an intriguing venue for reasonably achieving various distinct types of novel fermions. We, therefore, show that a nodal line (type-I and II), Dirac fermion, and triple point (TP) fermionic excitation can potentially appear as a direct result of a band inversion in group-I nitrides with α-Li3N-type crystal structure. The imposed strain is exclusively significant for these compounds, and it invariably leads to the considerable modification of the nodal line type. Most importantly, a type-II nodal loop can be realized in the system under strain. These unique characteristics make α-Li3N-type crystal structure an ideal playground to achieve various types of novel fermions well-suited for technological applications.

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Alkali-metal-induced topological nodal line semimetal in layered XN2 (X = Cr, Mo, W)

Cited by 9 publications

References 61 publications

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Dirac fermions and superconductivity in the two-dimensional transition metals MOH(M=Zr,Hf)

Topological phases in $α$-Li$_{\rm 3}$N-type crystal structure of light-element compounds

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Alkali-metal-induced topological nodal line semimetal in layered XN2 (X = Cr, Mo, W)

Cited by 9 publications

References 61 publications

Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi2N4 (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Dirac fermions and superconductivity in the two-dimensional transition metals MOH(M=Zr,Hf)

Topological phases in $α$-Li$_{\rm 3}$N-type crystal structure of light-element compounds

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Product

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Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties

Computational Exploration of Stable 4d/5d Transition-Metal MSi₂N₄ (M = Y–Cd and Hf–Hg) Nanosheets and Their Versatile Electronic and Magnetic Properties