Energy-band structure of NbC studied with angle-resolved photoelectron spectroscopy

Lindberg, P. A. P.; Johansson, L. I.; Lindström, Jan; Persson, Petter; Law, Derek; Christensen, A. N.

doi:10.1103/physrevb.36.6343

Cited by 24 publications

(10 citation statements)

References 40 publications

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“…1-6 With their covalent bonding, they exhibit extreme hardness and brightness 2,4 as diamond and other covalent solids. Other striking properties of these materials are their very high melting points as well as metallic conductivity, 7 comparable with those of pure transition metals. One such compound, TiC, is a highly stable field-electron emitter 8,9 which is needed in advanced lithography techniques for the production of integrated electronic circuits.…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculation of phonons for bulk TiC andTiC(001)(1×1)

et al. 2009

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We present an ab initio pseudopotential study, within the local density functional approximation, of the structural and elastic properties of rock-salt TiC. The calculated structural and elastic properties of TiC are in good agreement with reported experimental values. Using the density-functional perturbation theory, the phonon spectrum and density of states are calculated. Good agreement has been found between the calculated and reported experimental dispersion curves. Following these bulk properties, we have made theoretical investigations of the atomic geometry and lattice dynamics of the TiC͑001͒͑1 ϫ 1͒ surface. The calculated surface structural parameters compare very well with available experimental values. Using our calculated surface phonon spectrum, we provide a detailed analysis of available experimental data from electron energy-loss spectroscopy.

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Section: Introductionmentioning

confidence: 99%

Ab initiocalculation of phonons for bulk TiC andTiC(001)(1×1)

et al. 2009

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“…Several experimental and theoretical efforts have been made to investigate the electronic properties of TMCs. Experimental investigations include the analysis of x-ray spectra [1][2][3][4][5], photoelectron spectroscopy [6], high-energy electron-energy loss spectroscopy [7], and angle-resolved photoelectron spectroscopy [8]. On the theoretical side, the full-potential linear muffin tin orbital (LMTO) [9][10][11][12][13][14][15], the tight-binding method within the Extended Huckel approximation [16], the full-potential linearized augmentedplane-wave method [17][18][19] and the ab initio pseudopotential method within the local density approximation (LDA) [20], as well as the generalized gradient approximation (GGA) [21,22], have been employed to investigate the electronic properties of TMCs.…”

Section: Introductionmentioning

confidence: 99%

Electrons, phonons and superconductivity in rocksalt and tungsten–carbide phases of CrC

Tütüncü

Baǧcı

Srivastava

et al. 2012

J. Phys.: Condens. Matter

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We present results of ab initio theoretical investigations of the electronic structure, phonon dispersion relations, electron-phonon interaction and superconductivity in the rocksalt and tungsten-carbide phases of CrC. It is found that, compared to the stable tungsten-carbide phase, the metastable rocksalt phase is characterized by a much larger electronic density of states at the Fermi level. The phonon spectra of the rocksalt phase exhibit anomalies in the dispersion curves of both the transverse and longitudinal acoustic branches along the main symmetry directions. A combination of these characteristic electronic and phonon properties leads to an order of magnitude larger value of the electron-phonon coupling constant (λ = 2.66) for the rocksalt phase compared to that for the tungsten-carbide phase (λ = 0.24). Our calculations suggest that superconducting transition temperature values of 0.01 K and 25-35 K may be expected for the tungsten-carbide and rocksalt phases, respectively.

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“…As this compound does not form easily without having vacancies, there are few experimental reports available on its stoichiometric composition. In figure 4, the total DOS experimental (0) [23] energy band dispersions along the (1 0 0) direction for VN.…”

Section: Band Structure Of V Cmentioning

confidence: 99%

“…The agreement between the two is good. The experimental ARPES energy bands along the (1 0 0) direction [23] have been compared with the calculated bands in figure 6. The calculated A s band is away from the Fermi level and the A band is near to it, compared with the corresponding experimental bands.…”

Section: Band Structure Of Vnmentioning

confidence: 99%

Charge-self-consistent band structure of TiC, TiN, VC and VN

Pai¹,

Sathe²,

Marathe³

1990

J. Phys.: Condens. Matter

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Charge-self-consistent LCAO band-structure calculations have been carried out for transition-metal compounds TiC, TiN, VC and VN and compared with experimental data. The effective atomic charges calculated self-consistently, employing the Mulliken population analysis, are used to study the charge transfer. The calculations have been used mainly to compare (i) the density of states with photoelectron spectra and (ii) the bands along Gamma -X with the available angle-resolved photoelectron spectroscopy data. In order to study the vacancy effect in these compounds, the same method was applied to a typical case of TiC0.75. The calculations account for the trends that are observed experimentally.

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Energy-band structure of NbC studied with angle-resolved photoelectron spectroscopy

Cited by 24 publications

References 40 publications

Ab initiocalculation of phonons for bulk TiC andTiC(001)(1×1)

Ab initiocalculation of phonons for bulk TiC andTiC(001)(1×1)

Electrons, phonons and superconductivity in rocksalt and tungsten–carbide phases of CrC

Charge-self-consistent band structure of TiC, TiN, VC and VN

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