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Visar resultat 1 - 5 av 10 avhandlingar som matchar ovanstående sökkriterier.

1. 1. Magnetic properties of transition metal interfaces

   Författare :Susanne Mirbt; Uppsala universitet; []
   Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

   Sammanfattning : .... LÄS MER

3. 2. Distorted Space and Multipoles in Electronic Structure Calculations

   Författare :Fredrik Bultmark; Lars Nordström; Susanne Mirbt; Olle Eriksson; Sergej Savrasov; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; materials science; condensed matter theory; density functional theory; Magnetism; Atomic and molecular physics; Atom- och molekylfysik;

   Sammanfattning : This thesis concerns methods for electronic structure calculations and some applications of the methods. The augmented planewave (APW) basis set and it’s relatives LAPW (linearised APW) and APW+lo (local orbitals) have been widely used for electronic structure calculations. LÄS MER

4. 3. Organic Electrode Battery Materials : A Journey from Quantum Mechanics to Artificial Intelligence

   Författare :Rodrigo P. Carvalho; Moyses Araujo; Daniel Brandell; Susanne Mirbt; Wolfgang Wenzel; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Batteries; Artificial Intelligence; Organic electrodes; High-voltage cathode materials; Machine learning; Materials discovery; High throughput screening; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : Batteries have become an irreplaceable technology in human life as society becomes progressively more dependent on electricity. The demand for novel battery technologies has increased fast, especially with the popularisation of different portable devices. LÄS MER

5. 4. Theoretical Investigations of Two-Dimensional Materials : Studies on Electronic, Magnetic, Mechanical, and Thermal Properties

   Författare :Xin Chen; Biplab Sanyal; Susanne Mirbt; Kristian Sommer Thygsen; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 2D materials; DFT; Structure search; Functional materials; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : Two-dimensional (2D) materials have been paid enormous attention since the first realization of graphene in 2004, in connection to high-speed flexible electronics, 2D magnetism, optoelectronics, and so on. Apart from graphene, many new 2D materials with special properties have been predicted and synthesized. LÄS MER

7. 5. Electronic Transport in Strained Materials

   Författare :Thomas Dziekan; Susanne Mirbt; Olle Eriksson; Per Hyldgaard; Uppsala universitet; []
   Nyckelord :Physics; Conductivity; Strain; Transport; Boltzmann theory; Transition metal; Hydrogen loading; Electronic structure; Density functional theory; Bulk material; Multilayer; Fysik;

   Sammanfattning : In this thesis the conductivity of strained materials has been investigated using density functional theory and a semiclassical transport theory based on the Boltzmann equation.In transition metals trends are reproduced without adjustable parameters. LÄS MER