A calculation is said to be ab initio (or "from first principles") if it relies on basic and established laws of nature without additional assumptions or special models (Wikipedia).
In our group we use various ab initio approaches to study basic properties of different materials ranging from electron density of states up to magnetic and transport properties.
Atomistic spin dynamics
Atomistic spin dynamics is a microscopic method of modelling magnetization dynamics in solid state combining first principle (ab initio) calculations with Landau-Lifshitz-Gilbert equation. By means of this method one assign a magnetic moment to each atom in the studied system. These magnetic moments interact via the exchange interactions, calculated using ab initio methods. Finally, the exchange interactions are included in the local effective magnetic fields, which govern the manetization dynamics
Atomistic spin dynamics can be used to examine magnetic properties of various materials as well as complex behaviour of magnetic moments influeced by spin transfer torque or temperature gradients studied in spintronics.
Density functional theory
Density functional theory is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases (Wikipedia).
A topological insulator is a material with non-trivial topological order that behaves as an insulator in its interior but whose surface contains conducting states, meaning that electrons can only move along the surface of the material (Wikipedia).
In our group we continuously study bulk conductivity and magnetic properties of Bismuth chalcogenides (Bi2Se3 and Bi2Te3) doped by magnetic atoms like Mn, Fe or Cr.
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