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Electronic and vibrational properties of vanadium-carbide nanowires
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Image of FIG. 1.
FIG. 1.

Structure for VC bulk (a) and VC NWs (b)–(h). h marks the unit cell length. For ladder, square and rectangular structures, geometry after relaxation is also depicted. The coordinate axes are same as for (a), unless depicted otherwise. The unit cell for nanoribbon marked in (f1) is for ferromagnetic as well non magnetic case. For square and rectangular NWs, 3D view [(g1) and (h1)] and unrelaxed [(g2), h2)] and relaxed [(g3), h3)] top views are shown.

Image of FIG. 2.
FIG. 2.

Ec vs. h (top panel) and tension vs. h for all the structures in favored magnetic configuration. The dotted and dashed-dotted lines mark the heq for ZZ and LCs, respectively, corresponding to the nodes in the tension. Inset (a) Ec vs. h for L1; Inset (b) variation of magnetic moment vs. h around the metastable maximum for FM LCs. Inset (c) Closer view of tension vs. h for some NWs.

Image of FIG. 3.
FIG. 3.

Electronic band structure and density of states in favored magnetic states for the VC NWs, with EF at 0 eV. Black (red) color marks spin up (down) states. Green (magenta) marks the DOS per atom for V (C).

Image of FIG. 4.
FIG. 4.

Electron localization function (I) and difference charge density (II) plots with corresponding color scales. Plots other than those in XZ plane are labeled. Z axis, where applicable, is chosen vertically. For bulk, plots are shown in (001) plane. V atoms are marked, for identification, in ELF.

Image of FIG. 5.
FIG. 5.

Imaginary dielectric function ε2(ω) for VC bulk and NWs. Left panel (a) shows ε2xx(black) and ε2yy(red), whereas right panel (b) shows ε2zz. ε2(ω) for bulk is shown as an inset in panel (b).

Image of FIG. 6.
FIG. 6.

Total (left panel) and partial Phonon DOS vs. frequency for VC bulk and NWs. Black, red, green mark the total DOS, and DOS per V and C atom, respectively.

Image of FIG. 7.
FIG. 7.

Heat capacity vs. temperature for VC bulk and NWs.


Generic image for table
Table I.

Equilibrium unit cell length (heq ) in Å, nearest neighbor distance (dnn ) in Å, cohesive energy/atom (Ec) in eV, magnetic ground state (GS), magnetic moment/atom (μ) in μB/atom, coordination number (z), compressibility (κ) in eV and spin polarization (P) for the bulk VC and VC NWs. For L2 (AFM), P is calculated per V atom.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and vibrational properties of vanadium-carbide nanowires