Education

To study materials theory we recommend that you during Bachelor studies take courses focusing on quantum physics, statistical mechanics, and condensed matter theory.

At the Master’s level we offer several programs with excellent opportunities to study materials theory:

More specifically, we offer courses within Density functional theory (DFT), Electronic structure calculations, Many body theory, Solid state theory, Magnetism, Physics of energy related materials, Quantum materials, Quantum information and Next generation quantum technology. There also exists several opportunities to try out research within materials theory through different project courses. We additionally offer a large selection of projects for Bachelor and Master theses, see links.

For PhD studies, all positions are advertised on the departments website and the university job portal. Current research topics within the division are described under Materials Theory and Quantum Matter Theory.

Bachelor Thesis Projects at Materials Theory

Below you can see a list of bachelor thesis projects that the division of Materials Theory is posting at the moment. For more information, please contact Olle Eriksson or Susanne Mirbt.

See also the list of master thesis proposals as some of these may be suitable as bachelor projects as well.

First principles electronic structure calculations

The students will learn to perform state-of-the-art first principles electronic structure calculations using several softwares to calculate the properties of realistic materials. The specific projects are the following.

  • Calculation of force constant matrices of disordered alloys
  • Optical properties of metals and semiconductors
  • Electron correlations in complex oxides
  • Extraction of tight binding parameters for graphene and related materials

Contact
Dr. Biplab Sanyal
Room: Å13241

Simulating the electron microscope

The project aims to simulate the scattering of electrons in a crystal. Elastic and inelastic scattering processes in an electron microscope reveal a wealth of information about samples – composition, electronic and magnetic properties. It is the latter ones that will be in our focus.

Contact
Dr. Jan Rusz

New permanent magnet materials

Using calculations of the electronic structure, we will evaluate magnetic properties of selected crystals. We will focus on magnetic properties that are essential for good permanent magnet materials. For this project there is a space for more people, that could work in a team, studying different classes of materials.

Contact
Dr. Jan Rusz

Dynamics of quantum spin under non-equilibrium

The student will learn and use quantum field theoretical methods that are suitable for this type of dynamics studies. Moreover, numerical implementation and computations of the spin dynamics will be of great importance. The student can choose between making theoretical and/or numerical studies.

Contact
Dr. Jonas Fransson

Master Thesis Projects at Materials Theory

Below you can see a list of master thesis projects that the division of Materials Theory is posting at the moment. For more information, please contact Olle Eriksson.

See also the list of bachelor thesis proposals as some of these may be suitable as master projects as well.

Calculations of terahertz conductivity of twisted bilayer graphene

Twisted bilayer graphene (TBG) is formed when two graphene monolayers are stacked on top of each other with a relative twist. The electronic properties of twisted bilayer graphene are drastically different compared to monolayer or bilayer graphene. Light is a fantastic probe for understanding the modification in the electronic properties of TBG. Recently, the terahertz conductivity of the twisted bilayer graphene was measured. Another recent work proposed to find the twist angle of TBG with high harmonic generation by analyzing the polarization properties of the emitted harmonics.

The aim of the project is to understand TBG using the linear response theory to compute the THz conductivity. In addition, the conductivity as a function of the light polarization can be analyzed to see whether we see an effect similar to the recent proposal within the perturbative limit.

Contacts
M.S. Mrudul
Peter Oppeneer

Chiral molecules as spin selective current filters

Spin selective processes are of major importance in molecular electronics, especially as the basis for next-generation low-energy spintronic devices. In recent years, chiral molecules such as DNA, attached to electronic leads, have been intensely studied due to their demonstrated ability to carry spin-selective current when driven intoned-equilibrium. The magnitude of this effect however continues to elude theoretical explanation, as it is orders of magnitude larger than expected from simple theory.

This project concerns the theoretical modelling of this phenomenon using a newly developed model that takes electron interactions into account for the first time. In this project, the aim is to explore to what degree these interactions can explain the current gap between experiment and theory, with the aim of ultimately paving the way for realistic modelling of these spintronic devices. The emphasis for this work is integrating numerical and analytical approaches to describe the systems of interest.

Contacts
Jonas Fransson
Jonas.Fransson@physics.uu.se

Applications of ab initio molecular dynamics in cemented carbides sintering (Sandvik Coromant)

During sintering of cemented carbides, the evolution of the microstructure can be controlled by changing the chemical potentials in the raw material powders, or in the atmosphere. The transport of elements trough the liquid binder phase however differs between elements. In this project we will calculate, using ab initio molecular dynamics simulations, the mobility of different elements in the liquid binder. It is furthermore the aim to investigate how interactions between elements affect the diffusion rates.

Additional information

 

Contact
Andreas Blomqvist
andreas.blomqvist@sandvik.com
+46 (0)8 726 64 24

Properties of the d+id-wave superconducting graphene

This project involves theoretical and numerical modeling of the proposed d+id-wave superconducting state in graphene. Interesting aspects that can be investigated are impurities, domain walls, and vortices.

Contact
Annica Black-Schaffer

Spin-orbit coupled impurities in topological insulators

This project involves theoretical and numerical modeling of spin-orbit coupled impurities on the surface of a topological insulator. Special attention will be paid to the magnetic properties of the impurity-induced resonance peaks.

Contact
Annica Black-Schaffer

Impurities in spin-orbit coupled semiconductors with proximity-induced superconductivity

Depositing a superconductor on top of a spin-orbit coupled semiconductor can produce a topological superconductor, which hosts Majorana fermions in vortex cores. This project involves theoretical and numerical modeling of the effects of impurities in these systems.

Contact
Annica Black-Schaffer

First principles theory of complex oxides

Supervisor
Biplab Sanyal

Exploring physics of graphene by realistic simulations

Supervisor
Biplab Sanyal

Vibrational properties of random alloys from first principles theory

Supervisor
Biplab Sanyal

Structure and magnetism of nanoclusters

Supervisor
Biplab Sanyal

Non-equilibrium dynamics of localized spin on metallic surface

Supervisor
Jonas Fransson

Effects of local vibrations on the electronic structure of graphene

Supervisor
Jonas Fransson

Inelastic scattering effects of magnetic impurities on topological insulators

Supervisor
Jonas Fransson

Dynamics of a magnetic moment in a Josephson junction

Supervisor
Jonas Fransson

Theoretical studies of molecular spin pump systems

Supervisor
Jonas Fransson

Theory of ultrafast laser-induced demagnetization

Supervisor
Peter Oppeneer

Computational theory of spin thermal transport

Supervisor
Peter Oppeneer

Theory and calculations for novel x-ray magnetic spectroscopy

Supervisor
Peter Oppeneer

Laser-induced ultrafast spin currents

Our group has recently developed a novel microscopic theory to explain how an ultrashort laser pulse could modify the magnetic system within a few hundred femtoseconds after laser excitation. The purpose of this project is to improve the electron transport description within this model by introducing a new source of electron scattering, which hitherto has been missing, the electron-phonon scattering. Another aim of this project is to develop theory of spin current-induced torques in magnetic materias.

Contact
Pablo Maldonado and Peter Oppeneer

Realistic modelling of superconducting materials

We have recently developed a state-of-the-art computational framework for the realistic modelling of superconductors by combining quantum field theoretical methods with DFT ab initio calculations. Several projects where students can get familiar with this powerful technique are available. These include employing the already developed tools to study superconductors of current interest and/or incorporating and testing new features to the present codes like for example impurity scattering effects.

Contact
Alex Aperis and Peter Oppeneer

Hidden order and superconductivity in URu2Si2

Below 17.5 K, URu2Si2 exhibits a phase transition into a yet unidentified quantum state, the so-called “hidden order” (HO). The nature of the HO has remained a highly controversial and hot topic in the field of strongly correlated electrons for the last 30 years, despite the immense scientific activity on the subject. Interestingly, while in the HO phase and below 1.5 K, URu2Si2 becomes an exotic superconductor. The goal of this project is to study numerically the interplay between superconductivity and different candidate states for the HO. This should bring us a step closer in solving the puzzle of the HO in this material.

Contact
Alex Aperis and Peter Oppeneer

Theory of Quasi-Particle Interference (QPI) in multicomponent systems

During the last decade, Quasi-Particle-Interference has emerged as a key experimental technique for the momentum-resolved imaging of quasiparticles in the superconducting state. The goal of this project is to develop a numerically efficient, generalized framework for the simulation of QPI experiments in materials where multiple quantum states of matter (e.g. superconductivity, antiferromagnetism, etc.) coexist.

Contact
Alex Aperis and Peter Oppeneer

Polymer physics with focus on proteins

Overall goal
Proteins can without any exaggeration be called the “building bricks of life”. The proper work of all alive organisms depends on a proper work of the proteins they consist of. And the proper work of proteins depends not only on their chemical structure, but on their three dimensional shape.
While much effort so far has been concentrated on investigating specific proteins to understand their particular properties, it is also of interest to study more general models to discover universal behaviour.
For that reason we are working on an effective Hamiltonian which can describe thermodynamical properties of polymer chains, which should be considered as a first approach to model all polypeptides. This Hamiltonian can reproduce both secondary and tertiary structures of proteins. To investigate the properties of this system we perform classical Monte Carlo simulations, using our own software.
Since the topic is new there are many things that can be done there. Thus all projects are quite flexible and can be adjusted according your interests, skills and preferences. However, basic programming skills are required.

Projects in classical physics
Investigate the phase diagrams of one or two polymer chains: how the thermodynamical properties depend on parameters of the potential and parameters of the model itself. See if we can reproduce aggregation of proteins, one phenomenon that is responsible for some serious diseases. Investigate the behaviour of heteropolymers.

Projects in quantum physics
Electronic transport properties of polymers. Try to find a good model to describe electronic transport in our system. Investigate phase diagram: how the quantum observable (for example, conductivity) depends on parameters of the potential and parameters of the model. Check how “quantum” phases correlate with classical ones.

If you are interested in programming
You also can help to develop the code and learn some good programming practices which are useful far beyond the science itself.
The program is designed in a way to satisfy all requirements of modern software research engineering. The main code is written in C++11 and MPI. We use CMake, Google Test Environment, git and Doxygen. Now we are at the beginning of implementation of OpenCL to be able to take an advantages of not only CPU but GPU as well. In addition to the main code there are several utilities written in Python for visualisation.

Contact
Anna Sinelnikova and Johan Nilsson

Contact

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