Sökning: "Muffin-Tin Orbital method"

Visar resultat 6 - 10 av 14 avhandlingar innehållade orden Muffin-Tin Orbital method.

1. 6. A Theoretical Study of Magnetism in Nanostructured Materials

   Författare :Anders Bergman; Olle Eriksson; Lars Nordström; Hugues Dreysse; Uppsala universitet; []
   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

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

   Författare :Torbjörn Björkman; Olle Eriksson; Thomas Schulthess; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; 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

4. 8. Calculation of magnetism and its crystal structure dependence

   Författare :Peter James; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik; fysik; Physics;

   Sammanfattning : The subject of the present thesis is a theoretical investigation of magnetism and its crystal structure dependence by means of electronic-structure calculations from first principles. The theoretical treatment is based on density functional theory and the so called linear muffin-tin orbital method is used in its full-potential version as well as in an atomic sphere approximation. LÄS MER

5. 9. First-principles Studies of Local Structure Effects in Magnetic Materials

   Författare :Marcio Costa; Anders Bergman; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; magnetic anisotropy; DMFT; magnetism; DFT; Materialvetenskap; Materials Science;

   Sammanfattning : This thesis focus on the magnetic behavior, from single atoms to bulk materials. The materials considered in this thesis have been studied by computational methods based on ab initio theory, density functional theory (DFT), including treatment of the spin-orbit coupling, non-collinear magnetism, and methods capable of treating discorded systems. LÄS MER

7. 10. Calculations of electronic structures with applications to transport properties and to low energy electron diffraction

   Författare :Jesper Neve; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The content of this thesis can be divided into two topics. The first topic is the calculation of the electronic structure of solids and clusters within the local density approximation. LÄS MER