Sökning: "Bruce N. Harmon"

Hittade 1 avhandling innehållade orden Bruce N. Harmon.

  1. 1. Density Functional Theory in Computational Materials Science

    Författare :Jorge Mario Osorio Guillén; Rajeev Ahuja; Börje Johansson; Bruce N. Harmon; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Density Functional Theory; High Pressure; Phase Transitions; Elastic Properties; Lithium Batteries; Dilute Magnetic Semiconductors; Fysik; Physics; Fysik;

    Sammanfattning : The present thesis is concerned to the application of first-principles self-consistent total-energy calculations within the density functional theory on different topics in materials science. Crystallographic phase-transitions under high-pressure has been study for TiO2, FeI2, Fe3O4, Ti, the heavy alkali metals Cs and Rb, and C3N4. LÄS MER