First principles study of 3d transition metal doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si0020.gif" overflow="scroll"><mml:msub><mml:mrow><mml:mi>Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:math>

Cui, Xiangyuan; Soon, Aloysius; Phillips, Anthony E.; Zheng, Rongkun; Liu, Zongwen; Delley, B.; Ringer, Simon P.; Stampfl, Catherine

doi:10.1016/j.jmmm.2012.05.021

Cited by 41 publications

(9 citation statements)

References 34 publications

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“…There is a large exchange splitting around the Fermi level between the spin-up and spin-down bands for Co 3 d states in Na-doped CoTe 2 , which provides the magnetic moment. The 3 d electrons in transition metal atoms play a dominant role in the metallicity as well as the magnetic properties [35]. The small magnetic moment of Te originates from the hybridization of Co 3 d states with nearest-neighboring Te 5 p states [36].…”

Section: Resultsmentioning

confidence: 99%

Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations

Lei

Miao

Zhou

et al. 2017

Science and Technology of Advanced Materials

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CoTe and CoTe2 nanorods with average diameter of 100 nm were synthesized by a simple hydrothermal process, and different CoTe2 nanostructures were obtained by changing the NaOH concentration. CoTe nanorods exhibit weak ferromagnetism while CoTe2 nanorods present paramagnetic behavior. Different magnetic behaviors occur in the other CoTe2 nanostructures due to Na+ entrance into CoTe2 crystals. A first-principles study on Na-doped CoTe2 confirms the magnetic characteristics.

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Section: Resultsmentioning

confidence: 99%

Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations

Lei

Miao

Zhou

et al. 2017

Science and Technology of Advanced Materials

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“…1. This void can host extrinsic atoms such as N [18], Li [19,20], Pd [21][22][23][24][25], Rh, Ru [25], Zn, Ni, Cd [21], Cu [20,26], Fe, Ti [27], Ag [28], La, Ce [29], as well as many other transition-metal atoms [30]. In particular Ni, Cu, Pd, An, Ag, and Cd [21] are found to drive an electronic transition in Cu 3 N into a semimetal without breaking T symmetry [30], by which we expect that DLNs form near the Fermi energy.…”

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confidence: 99%

Dirac Line Nodes in Inversion-Symmetric Crystals

et al. 2015

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We propose and characterize a new Z2 class of topological semimetals with a vanishing spin-orbit interaction. The proposed topological semimetals are characterized by the presence of bulk onedimensional (1D) Dirac Line Nodes (DLNs) and two-dimensional (2D) nearly-flat surface states, protected by inversion and time-reversal symmetries. We develop the Z2 invariants dictating the presence of DLNs based on parity eigenvalues at the parity-invariant points in reciprocal space. Moreover, using first-principles calculations, we predict DLNs to occur in Cu3N near the Fermi energy by doping non-magnetic transition metal atoms, such as Zn and Pd, with the 2D surface states emerging in the projected interior of the DLNs. This paper includes a brief discussion of the effects of spin-orbit interactions and symmetry-breaking as well as comments on experimental implications.A recent development in condensed matter physics has been the discovery of semimetallic features in electronic band structures protected by the interplay of symmetry and topology. A tremendous amount of progress has been made in materials with strong spin-orbit interactions, such as the surface states of topological insulators [1,2] and topological crystalline insulators [3], as well as the gapless bulk states of Weyl and Dirac semimetals [4][5][6]. Related topological phenomena can occur in materials with vanishing (or weak) spin-orbit interactions [7]. Indeed, the prototypical topological semimetal is graphene [8], which exhibits Dirac points that are robust to the extent that the spin-orbit interaction in carbon is weak. In the absence of spin-orbit interactions, the Dirac points in graphene are topologically protected by the combination of inversion and time-reversal symmetries.In this paper we study a related phenomenon for three dimensional (3D) materials with weak spin-orbit interaction. We show that the combination of inversion and time-reversal symmetries protects Dirac line nodes (DLNs), for which the conduction band and valence band meet along a line in momentum space, and we predict realistic materials in which they should occur. DLNs have been discussed previously in the context of models that have an additional chiral symmetry, which can arise on a bipartite lattice with only nearest neighbor hopping. In this case, the DLN can be constrained to occur at zero energy. However, chiral symmetry is never expected to be an exact symmetry of a band structure. We will show that despite the absence of chiral symmetry, the line node is protected, though it is not constrained to sit at a constant energy. We will show, however, that in the vicinity of a band inversion transition, a DLN can occur in the form of a small circle, whose energy is approximately flat. The presence of such a Dirac circle has interesting consequences for the surface states, and we show that on the projected interior of the Dirac circle, the surface exhibits a nearly flat band, which must be half-filled when the surface is electrically neutral. Such surface states could be an inte...

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“…105 Cu 3 N can be doped with other metals such as Pd to form Cu 3 Pd x N with 0.02 < x < 1 which shows metallic behaviour. [106][107][108] The crystal structure of the latter is similar to the Cu 3 N structure, with a palladium atom in the center of the unit cell (with a larger lattice constant of 3.854 Å), see Fig. 11.…”

Section: Copper Nitridementioning

confidence: 81%

Precursor chemistry of metal nitride nanocrystals

Parvizian

Roo

2021

Nanoscale

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First principles study of 3d transition metal doped Cu3N

Cited by 41 publications

References 34 publications

Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations

Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations

Dirac Line Nodes in Inversion-Symmetric Crystals

Precursor chemistry of metal nitride nanocrystals

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First principles study of 3d transition metal doped Cu3N

Cited by 41 publications

References 34 publications

Novel magnetic properties of CoTe nanorods and diversified CoTe2 nanostructures obtained at different NaOH concentrations

Novel magnetic properties of CoTe nanorods and diversified CoTe2 nanostructures obtained at different NaOH concentrations

Dirac Line Nodes in Inversion-Symmetric Crystals

Precursor chemistry of metal nitride nanocrystals

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Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations

Novel magnetic properties of CoTe nanorods and diversified CoTe₂ nanostructures obtained at different NaOH concentrations