Search for dissertations about: "Atomistic tight-binding models"

Found 3 swedish dissertations containing the words Atomistic tight-binding models.

  1. 1. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

    Author : Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

    Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE

  2. 2. Magnetic solotronics near the surface of a semiconductor and a topological insulator

    Author : Mohammad Reza Mahani; C.M. Canali; Biplab Sanyal; Linnéuniversitetet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Magnetic solotronics; Transition metal dopants; Dilute magnetism in semiconductors and topological insulators; Atomistic tight-binding models; DFT; Spin dynamics; Magnetic anisotropy; Scanning tunneling microscope.; Condensed Matter Physics; Kondenserade materians fysik;

    Abstract : Technology where a solitary dopant acts as the active component of an opto-electronic device is an emerging  field known as solotronics, and bears the promise to revolutionize the way in which information is stored, processed and transmitted. Magnetic doped semiconductors and in particular (Ga, Mn)As, the archetype of dilute magnetic semiconductors, and topological insulators (TIs), a new phase of quantum matter with unconventional characteristics, are two classes of quantum materials that have the potential to advance spin-electronics technology. READ MORE

  3. 3. Topological Phase Transitions in Magnetic Nanostructures of Dirac Materials

    Author : Nezhat Pournaghavi; Carlo M. Canali; Michael Flatté; Linnéuniversitetet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Topological insulators; Magnetic materials; Quantum anomalous Hall effect; Topological magneto electric effect; Dirac semimetals; Weyl semimetals; Condensed Matter Physics; Kondenserade materians fysik;

    Abstract : Over the past two decades, the discovery of topological Dirac materials, such as topological insulators and semimetals, has defined a new paradigm in condensed matter physics and established new platforms for realizing spin electronic devices and quantum computing. The novel quantum properties of these materials, which are mainly due to the presence of strong spin-orbit coupling, are invariant under topological transformations, making them more resilient to structural disorder, electromagnetic and thermal fluctuations in comparison to the conventional silicon-based materials. READ MORE