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References$(function(){PrimeFaces.cw("TieredMenu","widget_formSmash_upper_j_idt145",{id:"formSmash:upper:j_idt145",widgetVar:"widget_formSmash_upper_j_idt145",autoDisplay:true,overlay:true,my:"left top",at:"left bottom",trigger:"formSmash:upper:referencesLink",triggerEvent:"click"});}); $(function(){PrimeFaces.cw("OverlayPanel","widget_formSmash_upper_j_idt146_j_idt148",{id:"formSmash:upper:j_idt146:j_idt148",widgetVar:"widget_formSmash_upper_j_idt146_j_idt148",target:"formSmash:upper:j_idt146:permLink",showEffect:"blind",hideEffect:"fade",my:"right top",at:"right bottom",showCloseIcon:true});});

Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorderPrimeFaces.cw("AccordionPanel","widget_formSmash_some",{id:"formSmash:some",widgetVar:"widget_formSmash_some",multiple:true}); PrimeFaces.cw("AccordionPanel","widget_formSmash_all",{id:"formSmash:all",widgetVar:"widget_formSmash_all",multiple:true});
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PrimeFaces.cw("AccordionPanel","widget_formSmash_responsibleOrgs",{id:"formSmash:responsibleOrgs",widgetVar:"widget_formSmash_responsibleOrgs",multiple:true}); 2006 (English)Doctoral thesis, comprehensive summary (Other academic)
##### Abstract [en]

##### 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 [en]

Mathematical physics, Theoretical Physics, Muffin-Tin Orbital method, Calculations, Magnetism, Lloyd’s formula
##### National Category

Other Physics Topics
##### Identifiers

URN: urn:nbn:se:liu:diva-8231ISBN: 91-85643-28-9OAI: oai:DiVA.org:liu-8231DiVA: diva2:23072
##### Public defence

2006-12-15, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
##### Opponent

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#####

PrimeFaces.cw("AccordionPanel","widget_formSmash_j_idt376",{id:"formSmash:j_idt376",widgetVar:"widget_formSmash_j_idt376",multiple:true});
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2009-03-04
##### List of papers

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.

1. Energy dependence of the Exact Muffin-Tin Orbitals structure constants$(function(){PrimeFaces.cw("OverlayPanel","overlay23064",{id:"formSmash:j_idt412:0:j_idt416",widgetVar:"overlay23064",target:"formSmash:j_idt412:0:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

2. Total energy calculations for systems with magnetic and chemical disorder$(function(){PrimeFaces.cw("OverlayPanel","overlay23065",{id:"formSmash:j_idt412:1:j_idt416",widgetVar:"overlay23065",target:"formSmash:j_idt412:1:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

3. A critical test of ab initio and CALPHAD methods: The structural energy difference between bcc and hcp molybdenum$(function(){PrimeFaces.cw("OverlayPanel","overlay23066",{id:"formSmash:j_idt412:2:j_idt416",widgetVar:"overlay23066",target:"formSmash:j_idt412:2:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

4. Thermodynamics of ordered and disordered phases in the binary Mo-Ru system$(function(){PrimeFaces.cw("OverlayPanel","overlay23067",{id:"formSmash:j_idt412:3:j_idt416",widgetVar:"overlay23067",target:"formSmash:j_idt412:3:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

5. Theoretical study of the Mo-Ru sigma-phase$(function(){PrimeFaces.cw("OverlayPanel","overlay23068",{id:"formSmash:j_idt412:4:j_idt416",widgetVar:"overlay23068",target:"formSmash:j_idt412:4:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

6. An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations$(function(){PrimeFaces.cw("OverlayPanel","overlay23069",{id:"formSmash:j_idt412:5:j_idt416",widgetVar:"overlay23069",target:"formSmash:j_idt412:5:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

7. Noncollinear order in the γ-Fe system: Generalized Heisenberg approach$(function(){PrimeFaces.cw("OverlayPanel","overlay23070",{id:"formSmash:j_idt412:6:j_idt416",widgetVar:"overlay23070",target:"formSmash:j_idt412:6:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

8. Competition between Magnetic Structures in the Fe-Rich FCC FeNi Alloys$(function(){PrimeFaces.cw("OverlayPanel","overlay23071",{id:"formSmash:j_idt412:7:j_idt416",widgetVar:"overlay23071",target:"formSmash:j_idt412:7:partsLink",showEvent:"mousedown",hideEvent:"mousedown",showEffect:"blind",hideEffect:"fade",appendToBody:true});});

References$(function(){PrimeFaces.cw("TieredMenu","widget_formSmash_lower_j_idt1043",{id:"formSmash:lower:j_idt1043",widgetVar:"widget_formSmash_lower_j_idt1043",autoDisplay:true,overlay:true,my:"left top",at:"left bottom",trigger:"formSmash:lower:referencesLink",triggerEvent:"click"});}); $(function(){PrimeFaces.cw("OverlayPanel","widget_formSmash_lower_j_idt1044_j_idt1046",{id:"formSmash:lower:j_idt1044:j_idt1046",widgetVar:"widget_formSmash_lower_j_idt1044_j_idt1046",target:"formSmash:lower:j_idt1044:permLink",showEffect:"blind",hideEffect:"fade",my:"right top",at:"right bottom",showCloseIcon:true});});