Introduction. Grain boundaries (GB) represent an important class of two-dimensional extended defects and macroscopic strength of polycrystalline materials depends strongly on GB cohesion. It was found that the impurities in ppm concentration can drastically change material properties. For example, in magnetic materials they can significantly change magnetic moments in the GB region....
Methane clathrates are solid materials ocurring in the depths of oceans. Their structure composes of water cage-like framework which surrounds methane molecules. One of the basic properties which decides the stability of the structure is the strength of the binding between methane molecules and the water framework. Interestingly, this property is very difficult to calculate accurately using...
For a purpose of novel electronic and spintronic applications, it is desired to describe realistic behavior of magnetic materials from first principles. Ab inito approaches can save a lot of experimental expenses; however, it is extremely complicated to compute material properties influenced by real-life phenomena. For a design of new devices, treatment of chemical impurities and...