Electronic structure and hybridization effects in Hume-Rothery alloys containing transition elements

Laissardière, Guy Trambly de; Manh, D. Nguyen; Magaud, Laurence; Julien, Jean‐Pierre; Cyrot‐Lackmann, F.; Mayou, Didier

doi:10.1103/physrevb.52.7920

Cited by 166 publications

(129 citation statements)

References 57 publications

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“…The presence of the Mn d states close to the Fermi energy, hybridized with ''normal'' sp states, leads to an increase of the potential diffracting the Fermi electrons, thus increasing the width of the pseudogap. 53 Following the Hume-Rothery arguments, the stability of quasicrystals is thus explained rather well. Introducing a surface by fracturing the sample will then lower the symmetry of the pseudo-Brillouin zone, decreasing the depth of the pseudogap at E F .…”

Section: Discussionmentioning

confidence: 99%

Electronic structure of quasicrystalline surfaces: Effects of surface preparation and bulk structure

et al. 2000

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We elucidate the nature of the surface electronic properties of quasicrystalline Al-Pd-Mn. We do this by using photoelectron and Auger electron spectroscopies, and by making a variety of comparisons-across types of bulk samples, and across methods of surface preparation. The main conclusions are these: (i) The narrow Mn 2p 3/2 core-level line observed in the icosahedral phase is a fingerprint of a suppression in the density of states (a pseudogap) at the Fermi level and is not unique to the quasicrystalline phase. It is also independent of the symmetry of the quasicrystalline surface. The Auger line shape is also affected and may be used as a fingerprint of a pseudogap. (ii) A similarly narrow Fe 2p 3/2 core-level line characterizes the icosahedral Al-Cu-Fe quasicrystal, consistent with the expectation that the electronic structure is of general importance in the stabilization of icosahedral phases. (iii) In icosahedral Al-Pd-Mn, the pseudogap of the bulk is not retained up to the surface immediately after fracture, but can be restored by annealing, or by sputter annealing to sufficiently high temperatures. Assuming that the pseudogap reflects an electronic stabilization of the atomic structure, these results suggest that the heat-treated surfaces are more stable than the surface obtained by fracturing at room temperature. We elucidate the nature of the surface electronic properties of quasicrystalline Al-Pd-Mn. We do this by using photoelectron and Auger electron spectroscopies, and by making a variety of comparisons-across types of bulk samples, and across methods of surface preparation. The main conclusions are these: ͑i͒ The narrow Mn 2p 3/2 core-level line observed in the icosahedral phase is a fingerprint of a suppression in the density of states ͑a pseudogap͒ at the Fermi level and is not unique to the quasicrystalline phase. It is also independent of the symmetry of the quasicrystalline surface. The Auger line shape is also affected and may be used as a fingerprint of a pseudogap. ͑ii͒ A similarly narrow Fe 2p 3/2 core-level line characterizes the icosahedral Al-Cu-Fe quasicrystal, consistent with the expectation that the electronic structure is of general importance in the stabilization of icosahedral phases. ͑iii͒ In icosahedral Al-Pd-Mn, the pseudogap of the bulk is not retained up to the surface immediately after fracture, but can be restored by annealing, or by sputter annealing to sufficiently high temperatures. Assuming that the pseudogap reflects an electronic stabilization of the atomic structure, these results suggest that the heat-treated surfaces are more stable than the surface obtained by fracturing at room temperature.

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Section: Discussionmentioning

confidence: 99%

Electronic structure of quasicrystalline surfaces: Effects of surface preparation and bulk structure

et al. 2000

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“…In the case of QC's bearing transition-metal atoms, such as AlCu͑Fe,Ru͒ or AlPd͑Mn,Re͒, in addition to this broad minimum in the DOS, a narrow dip ͑ϳ0.1 eV width͒ due to hybridization effects involving the transition-metal bands should be also taken into account. [75][76][77][78][79] The physical existence of the electronic pseudogap has been confirmed by measurements of the specific-heat capacity, 80 photoemission, 81 soft-x-ray spectroscopies, 82 magnetic susceptibility, and nuclear magneticresonance probes. 83 Nevertheless, the relative insensitivity of the specific-heat electronic term to thermal annealing suggests that the presence of the pseudogap alone does not suffice to explain all the transport anomalies, particularly those manifesting themselves at relatively high temperatures, hence implying the influence of band-structure effects.…”

Section: Electronic Structure Modelmentioning

confidence: 99%

Universal features in the electrical conductivity of icosahedral Al-transition-metal quasicrystals

Maciá

2002

Phys. Rev. B

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In this work we report the existence of certain universal features in the temperature dependence of the electrical conductivity of Al-transition-metal icosahedral quasicrystals, extending the results previously reported on the inverse Matthiessen rule ͓D. Mayou, C. Berger, F. Cyrot-Lackmann, T. Klein, and P. Lanco, Phys. Rev. Lett. 70, 3915 ͑1993͔͒. We propose a tentative classification scheme providing a unified description of the electrical conductivity curves over a broad temperature range. We introduce a phenomenological model describing the electrical conductivity of icosahedral quasicrystals, deriving closed analytical expressions. We compare our analytical results with suitable experimental data and illustrate the use of the introduced phenomenological coefficient in order to extract information about the electronic structure of the samples from a fitting analysis of the experimental conductivity curves.

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“…Therefore in α-Al 69.6 Si 13.0 Cu 17.4 , the effect of sp(Al)-d(TM) hybridization on electronic states with energy near E F is very small. As a result, the pseudogap disappears in total DOS [41,42], and the dc-conductivity is now metallic as shown on figure 5.C. Equation (13) allows also to understand transport in quasicrystals (non periodic phases).…”

Section: Static Conductivity Of Approximants In Relaxation Time Appromentioning

confidence: 99%

“…The role of the transition metal (TM, TM = Ti, V, Cr, Mn, Fe, Co, Ni) element in the pseudogap formation has been shown from ab-initio calculations [41,42]. Indeed the formation of the pseudogap results from a strong sp-d coupling associated to an ordered sub-lattice of TM atoms.…”

Section: Inverse Mathiessen Rulementioning

confidence: 99%

“…Just as for Hume-Rothery phases, a description of the band energy can be made in terms of pair interactions. It was shown that a medium-range TM-TM interaction mediated by sp(Al)-d(TM) hybridization plays a determinant role in the occurrence of the pseudogap [35][36][37][38][39][40][41][42][43][44][45][46][47]. It is thus essential to take into account the chemical nature of elements to analyze the electronic properties of approximants.…”

Section: Inverse Mathiessen Rulementioning

confidence: 99%

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Electronic transport in AlMn(Si) and AlCuFe quasicrystals: Breakdown of the semiclassical model

Laissardière¹,

Julien²,

Mayou³

2008

Philosophical Magazine

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The semi-classical Bloch-Boltzmann theory is at the heart of our understanding of conduction in solids, ranging from metals to semiconductors. Physical systems that are beyond the range of applicability of this theory are thus of fundamental interest. It appears that in quasicrystals and related complex metallic alloys, a new type of break-down of this theory operates. This phenomenon is related to the specific propagation of electrons. We develop a theory of quantum transport that applies to a normal ballistic law but also to these specific diffusion laws. As we show phenomenological models based on this theory describe correctly the anomalous conductivity in quasicrystals. Ab-initio calculations performed on approximants confirm also the validity of this anomalous quantum diffusion scheme. This provides us with an ab-initio model of transport in approximants such as α-AlMnSi and AlCuFe 1/1 cubic approximant.

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Electronic structure and hybridization effects in Hume-Rothery alloys containing transition elements

Cited by 166 publications

References 57 publications

Electronic structure of quasicrystalline surfaces: Effects of surface preparation and bulk structure

Electronic structure of quasicrystalline surfaces: Effects of surface preparation and bulk structure

Universal features in the electrical conductivity of icosahedral Al-transition-metal quasicrystals

Electronic transport in AlMn(Si) and AlCuFe quasicrystals: Breakdown of the semiclassical model

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