Sökning: "First principles method"

Visar resultat 1 - 5 av 271 avhandlingar innehållade orden First principles method.

  1. 1. 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

  3. 2. Rättsprinciper som styrmedel : Allmänna rättsprinciper i EU:s domstol

    Författare :Jörgen Hettne; Ulf Bernitz; Thomas Bull; Stockholms universitet; []
    Nyckelord :SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; SAMHÄLLSVETENSKAP; SOCIAL SCIENCES; EU; European Court of Justice; general principles of law; principles of administrative law; monopolies of commercial character; constitutional law; Community legal method; European law; EU-rätt; European Law; europeisk integrationsrätt;

    Sammanfattning : The topic of this thesis is the development of general principles of law in the case-law of the European Court of Justice (ECJ) and the Court of First Instance (CFI). The ECJ has based the development of Community law very largely on general principles of law that are recognised by the Member States. LÄS MER

  4. 3. Effects of disorder in metallic systems from First-Principles calculations

    Författare :Christian Asker; Igor Abrikosov; Jörg Neugebauer; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Iron; Nickel; Magnesium; Manganese; Molybdenum; Zirconium; Elastic Constants; High pressure; Earth s core; Density-functional theory; Ab-initio; First-Principles; Core-level shifts; Molecular Dynamics; Phonons; Dynamical Instability; Condensed matter physics; Kondenserade materiens fysik; Computational physics; Beräkningsfysik;

    Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER

  5. 4. First principles simulations of electron transport at the molecule-solid interface

    Författare :Hao Ren; Yi Luo; Nicolás Lorente; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; first principles; electron transport; solid surface; inelastic electron tunneling; Quantum chemistry; Kvantkemi;

    Sammanfattning : In this thesis I concentrate on the description of electron transport properties of microscopic objects, including molecular junctions and nano junctions, in particular, inelastic electron tunneling in surface-adsorbate systems are examined with more contemplations. Boosted by the rapid advance in experimental techniques at the microscopic scale, various electric experiments and measurements sprung up in the last decade. LÄS MER

  7. 5. Applicationof first-principles calculations in the CALPHAD method

    Författare :Xiaogang Lu; KTH; []
    Nyckelord :;

    Sammanfattning : .... LÄS MER