Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Yalameha, Shahram; Nourbakhsh, Zahra

doi:10.1088/1361-648x/ab80f4

Cited by 5 publications

(4 citation statements)

References 52 publications

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“…Considering the band dispersion slope, the Dirac cones can be classified into type-I or type-II. The type-I (type-II) represents the convectional (tilted) Dirac conical band dispersions in which the energy spectrums of the electron and hole states are well separated (coexist at a given energy) [61,62]. To better imagining the band crossing features, we have plotted the 3D band dispersions of ZrBF in figure 5(b).…”

Section: Electronic Structures Of 2d Mbenesmentioning

confidence: 99%

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Khaledialidusti

Khazaei

Wang

et al. 2021

J. Phys.: Condens. Matter

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A family of two-dimensional (2D) transition metal borides, referred to as MBenes, is recently emerging as novel materials with great potentials in electronic and energy harvesting applications to the field of materials science and technology. Transition metal borides can be synthesized from chemical exfoliation of ternary-layered transition metal borides, known as MAB phases. Previously it has been predicted that thin pristine 2D Sc-, Ti-, Zr-, Hf-, V-, Nb-, Ta-, Mo-, and W-based transition metal borides with hexagonal phase are more stable than their corresponding orthorhombic phase. Here, using a set of first-principles calculations (at absolute zero temperature), we have examined the geometric, dynamic stability, electronic structures, work function, bond strength, and mechanical properties of the hexagonal monolayer of transition metal borides (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Mo, and W) chemically terminated with F, O, and OH. The results of the formation energies of terminated structures imply that the surface terminations could make a strong bond to the surface transition metals and provide the possibility of the development of transition metal borides with those surface terminations. Except for ScBO, which is an indirect bandgap semiconductor, the other transition metal borides are metallic or semimetal. Particularly, TiBF, ZrBF, and HfBF are metallic systems whose band dispersions close to the Fermi level indicate the coexistence of

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Section: Electronic Structures Of 2d Mbenesmentioning

confidence: 99%

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Khaledialidusti

Khazaei

Wang

et al. 2021

J. Phys.: Condens. Matter

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“…From both figures, we can observe the D-H-L surface states around the BCPs. It is recognized that the appearance of the D-H-L surface states are seen as strong evidence for the occurrence of NL states [17,45,46].…”

Section: Resultsmentioning

confidence: 99%

First-principle investigation of all types of topological nodal lines in a realistic P6₃/mmc type titanium selenide

Li¹,

Xia²,

Khenata³

et al. 2021

J. Phys.: Condens. Matter

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Topological nodal line (TNL) materials with one-dimensional band-crossing points (BCPs) exhibit interesting electronic characteristics and have special applications in electronic devices. Normally, based on the slopes of the crossing bands, the BCPs can be divided into two types, i.e., type I and type II nodal points. Based on the combination of the different types of nodal points, the nodal lines (NLs) can be divided into three categories: (i) type I NL, type II NL, and hybrid NL, these being formed by type I nodal points, type II nodal points, and type I and II nodal points, respectively. Compared with the large number of predicted type I NL materials, there are less type II and hybrid NL materials. In this study, it is predicted that P63/mmc type TiSe metal is a topological material which exhibits all types of NL states. Furthermore, the dynamic stability as well as the effect of spin–orbit coupling on the topological signatures are examined. Also, the nontrivial surface states are shown to provide evidence for the occurrence of the NL states. This novel material can be seen as a good platform to use for further investigations on the three types of NLs and diverse fermions.

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“…Without considering the spin–orbit coupling effect, the band structure of PtO at its equilibrium lattice constants along the Γ-X-M-Γ-Z-R-A-Z-A-M directions was calculated using the GGA method, and the result is given in Figure 7 . PtO is a typical semimetal (Wang et al, 2020a , b ; Yalameha and Nourbakhsh, 2020 ) with clean band crossing points, These band-crossing points are located around the Fermi level and far from other trivial bands. Interestingly, these band crossing points are concentrated mainly in the R1 and R2 regions.…”

Section: Resultsmentioning

confidence: 99%

The Tetragonal Monoxide of Platinum: A New Platform for Investigating Nodal-Line and Nodal-Point Semimetallic Behavior

Xia

Srivastava

2020

Front. Chem.

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The search for new topological materials that are realistic to synthesize has attracted increasing attention. In this study, we systematically investigated the electronic, mechanical, and topological semimetallic properties, as well as the interesting surface states, of the tetragonal monoxide of platinum, which is realistic to synthesize, via a first-principles approach. Our calculated results indicate that PtO is a novel topological semimetal with double nodal lines in the k z = 0 plane and a pair of triple topological nodal points along the A'-M-A directions. Obvious surface states, including Fermi arc and drum-head-like surfaces, could be found around nodal points and nodal lines. The dynamic and mechanical stabilities of P4 2 /mmc-type PtO were examined in detail via calculation of the phonon dispersion and determination of elastic constants, respectively. Some other mechanical properties, including the bulk modulus, Young's modulus, shear modulus, Poisson's ratio, and Pugh's index, were considered in this study. P4 2 /mmc-type PtO provides a good research platform for investigation of novel behaviors that combine mechanical properties and rich topological elements.

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Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Cited by 5 publications

References 52 publications

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

First-principle investigation of all types of topological nodal lines in a realistic P6₃/mmc type titanium selenide

The Tetragonal Monoxide of Platinum: A New Platform for Investigating Nodal-Line and Nodal-Point Semimetallic Behavior

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Coexistence of type-I and critical-type nodal line states in intermetallic compounds ScM (M = Cu, Ag, Au)

Cited by 5 publications

References 52 publications

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

Exploring structural, electronic, and mechanical properties of 2D hexagonal MBenes

First-principle investigation of all types of topological nodal lines in a realistic P63/mmc type titanium selenide

The Tetragonal Monoxide of Platinum: A New Platform for Investigating Nodal-Line and Nodal-Point Semimetallic Behavior

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First-principle investigation of all types of topological nodal lines in a realistic P6₃/mmc type titanium selenide