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Anomalies in transition metal conductivity: Strong evidence for Fermi-velocity dominance
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Condensed Matter Theory.
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2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 15, 155123- p.Article in journal (Refereed) Published
Abstract [en]

We have calculated the conductivities of the 3d, 4d, and 5d transition metals by using a quasiclassical Boltzmann approach which utilizes self-consistent energy bands. Electron scattering is characterized by a constant scattering strength which treats all sources of resistivity on an equal footing. This results in a single parameter theory with which we are able to reproduce, qualitatively, trends and anomalies in conductivity throughout the transition metal series. By the choice of an appropriate scattering strength at each temperature, we are able to reproduce these trends over the experimentally observable temperature range of 10-1000 K. In particular, the well known dip in conductivity at the middle of the series, especially pronounced for Mn, is understood in terms of the host electronic structure.

Place, publisher, year, edition, pages
2008. Vol. 77, no 15, 155123- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-110210DOI: 10.1103/PhysRevB.77.155123ISI: 000255457400047OAI: oai:DiVA.org:uu-110210DiVA: diva2:275548
Available from: 2009-11-05 Created: 2009-11-05 Last updated: 2017-12-12
In thesis
1. Electronic Transport in Strained Materials
Open this publication in new window or tab >>Electronic Transport in Strained Materials
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.

In transition metals trends are reproduced without adjustable parameters. The introduction of one temperature dependent cross section allowed the reproduction of resistivity trends between 10 and 1000K.

The effect of strain on transition metals in bcc and fcc structure was studied deforming the unit cell along the tetragonal deformation path. The anisotropy of the conductivity varied on wide range of the c/a-ratio. The orbitals at the Fermi level determined the principal behavior. Pairs of elements with permutated number of electrons and holes in the 4d band showed similar behavior. The concept of the tetragonal deformation was also applied on semiconductors.

The deformation of Vanadium in X/V superlattices (X=Cr,~Fe,~Mo) due to Hydrogen loading depends on the properties of X. It was found that counteracting effects due to the presence of Hydrogen influence the conductivity.

It is shown that a small magnetic moment of the V host reduces the hydrogen solubility. Depending on the magnitude of the tetragonal distortion of V, the hydrogen dissolution becomes favored for larger moments.

Finally, extra charge filling of the bandstructure of Cr and Mo decreases the Fermi velocity and increases the density of states at the Fermi energy.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. 65 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 396
Keyword
Physics, Conductivity, Strain, Transport, Boltzmann theory, Transition metal, Hydrogen loading, Electronic structure, Density functional theory, Bulk material, Multilayer, Fysik
Identifiers
urn:nbn:se:uu:diva-8471 (URN)978-91-554-7098-2 (ISBN)
Public defence
2008-03-07, Polhemsal, Ånströmlaboratoriet, Lägerhyddsv. 1, Uppsala, 10:15
Opponent
Supervisors
Available from: 2008-02-14 Created: 2008-02-14 Last updated: 2013-07-24Bibliographically approved

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Mirbt, Susanne

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