Finding new two dimensional magnets by evolutionary structure search algorithms and ab initio theory
Two-dimensional (2D) magnets are sensational nowadays as they provide unique functionalities of extreme low-dimensional magnetism even sometimes confined in a single atomic layer. They provide enormous possibilities to tune magnetism by bringing in other two 2D materials in a van der Waals bonded heterostructure geometry thereby paving their path to future technological breakthroughs. The interesting scientific question is to determine the stable structures of these magnets in the 2D form as the magnetic properties are crucially dependent on the position of atoms in the lattice. In this project, we will use evolutionary structure search algorithms to determine the structures of 2D magnets by combining first principles density functional theory in a quantum mechanical way. The ground state magnetic structure will be determined by considering several magnetic configurations of the ground state stable structure found from structure search algorithm. 2D layers of 3D ferromagnetic metals such as Fe, Co and Ni will be studied. This research will be useful for the experimentalists to understand the structure-property relationship of 2D magnets grown on suitable substrates.
The project will be run from UNIX/LINUX environment.
The students will use the following software - USPEX that has Matlab routines and VASP, that has Fortran 90 but the source codes will not be visible.
Associate Professor (Universitetslektor)
Division Head, Materials Theory Division