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Energy dependence of the Exact Muffin-Tin Orbitals structure constants
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044, Stockholm, Sweden .
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics.
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 11, 115117- p.Article in journal (Refereed) Published
Abstract [en]

We investigate the energy dependence of the exact muffin-tin-orbital slope matrix in the complex energy plane. Analytic expressions for the asymptotic behavior of the slope matrix and its first energy derivative for large imaginary energies are given. We demonstrate that a two-center Taylor type expansion of the slope matrix accurately reproduces the exact values within a complex energy range covering the usual energy window used in electronic structure calculations. As an application, we study the composition dependence of the lattice parameters of the MgY binary system, a candidate material for hydrogen storage applications.

Place, publisher, year, edition, pages
American Physical Society , 2007. Vol. 75, no 11, 115117- p.
Keyword [en]
Magnesium alloys, yttrium alloys, linear muffin-tin orbital method, band structure, lattice constants
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-14270DOI: 10.1103/PhysRevB.75.115117OAI: oai:DiVA.org:liu-14270DiVA: diva2:23064
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2017-12-13Bibliographically approved
In thesis
1. Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder
Open this publication in new window or tab >>Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder
2006 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Accurate electronic structure calculations are becoming more and more important because of the increasing need for information about systems which are hard to perform experiments on. Databases compiled from theoretical results are also being used more than ever for applications, and the reliability of the theoretical methods are of utmost importance. In this thesis, the present limits on theoretical alloy calculations are investigated and improvements on the methods are presented.

A short introduction to electronic structure theory is included as well as a chapter on Density Functional Theory, which is the underlying method behind all calculations presented in the accompanying papers. Multiple Scattering Theory is also discussed, both in more general terms as well as how it is used in the methods employed to solve the electronic structure problem. One of the methods, the Exact Muffin-Tin Orbital method, is described extensively, with special emphasis on the slope matrix, which energy dependence is investigated together with possible ways to parameterize this dependence.

Furthermore, a chapter which discusses different ways to perform calculations for disordered systems is presented, including a description of the Coherent Potential Approximation and the Screened Generalized Perturbation Method. A comparison between the Exact Muffin-Tin Orbital method and the Projector Augmented-Wave method in the case of systems exhibiting both compositional and magnetic disordered is included as well as a case study of the MoRu alloy, where the theoretical and experimental discrepancies are discussed.

The thesis is concluded with a short discussion on magnetism, with emphasis on its computational aspects. I further discuss a generalized Heisenberg model and its applications, especially to fcc Fe, and also present an investigation of the competing magnetic structures of FeNi alloys at different concentrations, where both collinear and non-collinear magnetic structures are included. For Invar-concentrations, a spin-flip transition is found and discussed. Lastly, I discuss so-called quantum corrals and possible ways of calculating properties, especially non-collinear magnetism, of such systems within perturbation theory using the force theorem and the Lloyd’s formula.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2006
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1063
Keyword
Mathematical physics, Theoretical Physics, Muffin-Tin Orbital method, Calculations, Magnetism, Lloyd’s formula
National Category
Other Physics Topics
Identifiers
urn:nbn:se:liu:diva-8231 (URN)91-85643-28-9 (ISBN)
Public defence
2006-12-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2009-03-04

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Kissavos, AndreasAbrikosov, Igor

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