Sökning: "björn alling"

Visar resultat 1 - 5 av 16 avhandlingar innehållade orden björn alling.

  1. 1. Configurational and Magnetic Interactions in Multicomponent Systems

    Författare :Björn Alling; Igor A. Abrikosov; Lars Hultman; Stefan Blügel; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Magnetic interactions; Configurational thermodynamics; Curie temperature; theoretical physics; magnetism; TiAlN; TiN; AlN; CrN; TiCrN; nitrides; NiMnSb; NiCuMnSb; Heusler alloys; spintronics; half-metallic; spinodal decomposition; first-principles; ab-initio; Magnetism; Magnetism;

    Sammanfattning : This thesis is a theoretical study of configurational and magnetic interactions in multicomponent solids. These interactions are the projections onto the configurational and magnetic degrees of freedom of the underlying electronic quantum mechanical system, and can be used to model, explain and predict the properties of materials. LÄS MER

  3. 2. Disordered Icosahedral Boron-Rich Solids : A Theoretical Study of Thermodynamic Stability and Properties

    Författare :Annop Ektarawong; Björn Alling; Michael Widom; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Icosahedral boron-rich solids; Boron carbide; Configurational disorder; First-principles calculations; Thermodynamic stability; Superatom-special quasirandom structure;

    Sammanfattning : This thesis is a theoretical study of configurational disorder in icosahedral boron-rich solids, in particular boron carbide, including also the development of a methodological framework for treating configurational disorder in such materials, namely superatom-special quasirandom structure (SA-SQS). In terms of its practical implementations, the SA-SQS method is demonstrated to be capable of efficiently modeling configurational disorder in icosahedral boron-rich solids, whiles the thermodynamic stability as well as the properties of the configurationally disordered icosahedral boron-rich solids, modeled from the SA-SQS method, can be directly investigated, using the density functional theory (DFT). LÄS MER

  4. 3. First-principles study of configurational disorder in icosahedral boron-rich solids

    Författare :Annop Ektarawong; Björn Alling; Sergei Simak; Lars Hultman; Biplab Sanyal; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis is a theoretical study of configurationally disordered icosahedral boronrich solids, in particular boron carbides, using density functional theory and alloy theory. The goal is to resolve discrepancies, regarding the properties of boron carbides, between experiments and previous theoretical calculations which have been a controversial issue in the field of icosahedral boron-rich solids. LÄS MER

  5. 4. Ab Initio Modeling of Magnetic Materials in the High-Temperature Paramagnetic Phase

    Författare :Davide Gambino; Björn Alling; Marcus Ekholm; Sergei Dudarev; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : The modeling of magnetic materials at finite temperatures is an ongoing challenge in the field of theoretical physics. This field has strongly benefited from the development of computational methods, which allow to predict material’s properties and explain physical effects on the atomic scale, and are now employed to direct the design of new materials. LÄS MER

  7. 5. Structural and magnetic disorder in crystalline materials : a first principles study

    Författare :Davide Gambino; Björn Alling; Pavel Korzhavyi; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. LÄS MER