The history of the human development is highlighted by the materials used in each era, such as the stone age, bronze age, iron age etc. Current era is identified by the ability of humans to design materials to cater the needs of the applications; thereby defining the current age as materials by design. The materials by design paradigm has brought computational investigations to the forefront in order to expedite materials design activities. AFLOWLIB is such a repository of numerically calculated materials properties through the use of high-performance computer systems (know popularly as supercomputers) and complex software packages.

This research focuses on querying the AFLOWLIB for a particular type of material known as half-metalic oxids which has only one type of conducting electrons. The repository hosts over 3 million investigations. After designing material descriptors we identified 223 strongly half-metallic oxides. A large number of these half-metallic oxides were not known to be half-metallic oxides. Based on the structure of these newly discovered half-metallic oxides we have revealed new crystal prototypes, which paves the way to design additional half-metallic oxides sharing the same structure. We believe that this study will stimulate further exploration of a larger chemical space as well as an ultimate confirmation of half-metallicity in selected structures.

L. S. I. Liyanage, J. Sławińska, P. Gopal, S. Curtarolo, M. Fornari and M. B. Nardelli 

Molecules

Abstract :- https://doi.org/10.3390/molecules25092010