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Volumn 49, Issue 9, 2010, Pages 1578-1582

Superconductivity in quasi one-dimensional carbides

Author keywords

Band structure; Electron density; Solid state structures; Superconductors; Transition metal carbides

Indexed keywords

CHEMICAL EQUATIONS; COBALT CARBIDES; ELECTRON DENSITIES; ELECTRONIC BAND STRUCTURE; EXPERIMENTAL ELECTRON DENSITY; LAPLACIANS; QUASI-ONE-DIMENSIONAL; SOLID-STATE STRUCTURES; STRUCTURAL PHASE TRANSITION; SUPERCONDUCTORS; TRANSITION-METAL CARBIDES;

EID: 77649172143     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.200904956     Document Type: Article
Times cited : (43)

References (42)
  • 24
    • 0003260374 scopus 로고
    • note
    • -3. For further information see Supporting Information,
    • (1992) J. Solid State Chem. , vol.99 , pp. 134
  • 25
    • 77649139968 scopus 로고    scopus 로고
    • -1, 42 parameters, goodness of fit 1.30, R1(I > 2σ) = 0.049, wR2(all data) = 0.129. For further information see the Supporting Information. CCDC 7461.86 (3, 293 K) and 752257 (2, 9K) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via
    • -1, 42 parameters, goodness of fit 1.30, R1(I > 2σ) = 0.049, wR2(all data) = 0.129. For further information see the Supporting Information. CCDC 7461.86 (3, 293 K) and 752257 (2, 9K) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data-request/cif
  • 27
    • 77649172322 scopus 로고    scopus 로고
    • XD2006 (version 5.42)-a computer program for multipole refinement, topological analysis of charge densities and evaluation of intermolecular energies from experimental or theoretical structure factors; A. Volkov, P. Macchi, L. J. Farrugia, C Gatti, P. Mallinson, T. Richter, T. Koritsanszky, 2006
    • b) XD2006 (version 5.42)-a computer program for multipole refinement, topological analysis of charge densities and evaluation of intermolecular energies from experimental or theoretical structure factors; A. Volkov, P. Macchi, L. J. Farrugia, C Gatti, P. Mallinson, T. Richter, T. Koritsanszky, 2006;
  • 30
    • 0003417617 scopus 로고    scopus 로고
    • For analyses of the topology of theoretical charge-density distributions the WIEN2k and ASW programs were employed. The calculated charge densities were obtained using the gradient corrected density functional of Perdew, Burke and Ernzerhof (PBE). For the Wien2k calculations an augmented plane wave basis set with additional local orbitais (APW+ lo) was employed; a Technische Universität Wien
    • For analyses of the topology of theoretical charge-density distributions the WIEN2k and ASW programs were employed. The calculated charge densities were obtained using the gradient corrected density functional of Perdew, Burke and Ernzerhof (PBE). For the Wien2k calculations an augmented plane wave basis set with additional local orbitais (APW+ lo) was employed; a) K. Schwarz, P. Blaha, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Technische Universität Wien, 2003;
    • (2003) WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
    • Schwarz, K.1    Blaha, P.2    Madsen, G.3    Kvasnicka, D.4    Luitz, J.5
  • 34
    • 77649084192 scopus 로고    scopus 로고
    • -l with respect to the value given by spin-averaged calculations. Taking into account the high density of states at the Fermi level this might hint for the presence of a weak-band ferromagnetic instability through the Stoner Mechanism as proposed for YCoC (see Ref. [7b]). This theoretical prediction is not supported by our magnetic measurements (1.7-400 K) yet and warrants further exploration by low-temperature studies.
    • -l with respect to the value given by spin-averaged calculations. Taking into account the high density of states at the Fermi level this might hint for the presence of a weak-band ferromagnetic instability through the Stoner Mechanism as proposed for YCoC (see Ref. [7b]). This theoretical prediction is not supported by our magnetic measurements (1.7-400 K) yet and warrants further exploration by low-temperature studies.
  • 35
    • 77649155859 scopus 로고    scopus 로고
    • 2.
    • 2.
  • 36
    • 77649164963 scopus 로고    scopus 로고
    • In our DFT calculations employing the WIEN2k or the ASW program (see Supporting Information and ref. [12]) we find consistently significantly lower y values for 1 in comparison with the experimental value derived from specific-heat measurements according to ref. [14].
    • In our DFT calculations employing the WIEN2k or the ASW program (see Supporting Information and ref. [12]) we find consistently significantly lower y values for 1 in comparison with the experimental value derived from specific-heat measurements according to ref. [14].
  • 38
    • 77649157438 scopus 로고    scopus 로고
    • The increase in the ρ(T) values during heating above the structural phase transition is mainly caused by stress induced in the sample during the "translationsgleiche" phase transition of index t2, allowing twinning by pseudo-merohedry due to a change of the crystal system from, orthorhombic to monoclinic. This is clearly monitored in our diffraction study by an additional splitting of the Bragg reflections.
    • b)The increase in the ρ(T) values during heating above the structural phase transition is mainly caused by stress induced in the sample during the "translationsgleiche" phase transition of index t2, allowing twinning by pseudo-merohedry due to a change of the crystal system from, orthorhombic to monoclinic. This is clearly monitored in our diffraction study by an additional splitting of the Bragg reflections.
  • 41
    • 77649100165 scopus 로고    scopus 로고
    • -1 contributes to the superconductivity in 2. Therefore, the bulk superconductivity may be related solely to small areas of the Fermi surface.
    • -1 contributes to the superconductivity in 2. Therefore, the bulk superconductivity may be related solely to small areas of the Fermi surface.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.