First principles simulation of oxide materials

Thermal properties of materials from first principles

In the search of clean and efficient energy sources intermediate temperature solid oxide fuel cells are among the prime candidates. What sets the limit of their efficiency is the solid electrolyte. A promising material for the electrolyte is ceria. This thesis aims to improve the characteristics of these electrolytes and help provide thorough physical understanding of the processes involved. Th...

First - principles studies of CrN - based materials

First principles studies of multiferroic materials.

Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for applications in the general area of spintronics. Ab initio calculations have significantly contributed to recent progress in this area, by elucidating different...

Discovering materials with first-principles computational methods

Predicting the arrangement of atoms in materials is of fundamental importance for the discovery and design of new materials. The discovery and development of stronger, cheaper, lighter, etc., functional materials can help to extend the steady progress of technology to which we have become accustomed, and to enable future technologies. It is increasingly being recognised that computational model...

8 SCIENTIFIC HIGHLIGHT OF THE MONTH: First Principles Studies of Multiferroic Materials First Principles Studies of Multiferroic Materials

Multiferroics, materials where spontaneous long-range magnetic and dipolar orders coexist, represent an attractive class of compounds, which combine rich and fascinating fundamental physics with a technologically appealing potential for applications in the general area of spintronics. Ab-initio calculations have significantly contributed to recent progress in this area, by elucidating different...