Sökning: "Muffin-Tin Orbital method"

Visar resultat 1 - 5 av 10 avhandlingar innehållade orden Muffin-Tin Orbital method.

  1. 1. Development and application of Muffin-Tin Orbital based Green’s function techniques to systems with magnetic and chemical disorder

    Detta är en avhandling från Institutionen för fysik, kemi och biologi

    Författare :Andreas Kissavos; Linköpings universitet.; Linköpings universitet.; [2006]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Mathematical physics; Theoretical Physics; Muffin-Tin Orbital method; Calculations; Magnetism; Lloyd’s formula; NATURAL SCIENCES Physics Other physics Mathematical physics; NATURVETENSKAP Fysik Övrig fysik Matematisk fysik;

    Sammanfattning : 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. LÄS MER

  2. 2. Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Leonid Pourovskii; Uppsala universitet.; [2003]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; first principles simulations; transition metal alloys; surface segregations; fully-relativistic method; Monte Carlo method; Fysik; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik; fysik; Physics;

    Sammanfattning : The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces.A fully relativistic generalization of the exact muffin-tin orbitals (EMTO) method has been developed. LÄS MER

  3. 3. Electronic structure and exchange interactions from ab initio theory New perspectives and implementations

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Ramon Cardias Alves de Almeida; Uppsala universitet.; [2018]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; exchange interactions; non-collinear magnetism; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : In this thesis, the magnetic properties of several materials were investigated using first principle calculations. The ab initio method named real space linear muffin-tin orbitals atomic sphere approximation (RS-LMTO-ASA) was used to calculate the electronic structure and magnetic properties of bulk systems, surface and nanostructures adsorbed on surfaces. LÄS MER

  4. 4. A Theoretical Study of Magnetism in Nanostructured Materials

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Anders Bergman; Uppsala universitet.; [2006]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; magnetism; clusters; non-collinear; multilayers; first-principles theory; electronic structure; high-moment materials; exchange interactions; linear scaling methods; Fysik;

    Sammanfattning : A first-principles linear scaling real-space method for investigating non-collinear magnetic behaviour of nanostructured materials has been developed. With this method, the magnetic structures of small supported transition metal clusters have been examined. LÄS MER

  5. 5. Magnetic and Structural Properties of f-electron Systems from First Principles Theory

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Torbjörn Björkman; Uppsala universitet.; [2009]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik; Materialvetenskap; Materials Science;

    Sammanfattning : A series of studies of f-electron systems based on density functional theory methods have been performed.  The focus of the studies has been on magnetic and structural properties, as well as investigating ways to handle strong electron correlation in these systems. LÄS MER