Research at the division of Materials Theory

The research carried out within the Division of Materials Theory covers a wide range of topics within materials and condensed matter physics. A selection of topics we are currently interested in is outlined in this section.

Further information placing our work within the broader context of the Faculty of Science and Technology may also be found in English and in Swedish.


Our interest in magnetism is long-standing and extensive. We investigate the magnetic properties of transition and rare-earth metals in bulk, multilayer, surface and cluster geometries. We also study the magnetism of novel superconductors, complex oxides and dilute magnetic semiconductors.

Lattice Dynamics

We investigate the stability materials in their different phases, by investigating their lattice dynamics. We develop models which aim to accurately evaluate the free energy as a function of temperature. We also use this approach in order to predict superconducting transition temperatures.

Hydrogen Storage

Light-metal hydrides and high-surface area materials are considered as promising hydrogen storage systems. We explore both kinds in terms of their electronic structure with the aim of understanding existing hydrogen desorption mechanisms, and possibly predict ways to improve their functionality.


Graphene is a two-dimensional carbon material that has gained a large notoriety in recent years, not least the 2010 Nobel Prize in Physics. Our research has so far focused on its chemical functionalisation, for example by examining the influence of edge effects and defect formation. We are active participants in the Graphene at Uppsala University initiative.

Molecular Electronics

Electronic transport through nano-sized systems, including molecules, opens the possibility of new applications in the field of sensing and switching. We use theoretical methods to determine the electric current through these systems, for a given bias voltage. We are members of the Uppsala University UniMolecular Electronics Center (U3MEC).

Code Development

The work carried out within our division relies heavily, but not exclusively, on computational methods. As part of our research effort we have developed a number of methods and tools which we use to address different problems. These include:

The Uppsala Atomistic Spin Dynamics (UppASD) code.

The RSPt code for electronic structure calculations.

The Self-Consistent Ab Initio Lattice Dynamical (SCAILD) method.

The Elk full-potential linearised augmented-plane wave (FP-LAPW) code.

The Uppsala Quantum Chemistry Package (UQUANTCHEM) code.

The EMTO: ab initio electronic structure and total energy code for alloys.