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Project outline

Project outline
Increasing technological demands make many theoretical and experiment
researches devoted for new material possessing electronics industries values. It
had been witnessed, in the last years, that researchers had been continuously
interested in the study of the magnetic materials; especially the magnetic oxides
which adopt the ABO3 formula have a considerable attention. Strontium
manganite SrMnO3 is a rare example of a compound having both cubic and
hexagonal perovskite structures. The electronic structure and magnetic properties
of both cubic and hexagonal structures of SrMnO3 have been systematically
studied by many researchers. Theoretical and experiment researches have been
devoted to studying mixed-valent manganite R1−x AxMnO3 (R = rare-earth ion;
A= Ca, Sr, Ba). The activity surrounding the CMR manganites has been mainly
focused on A1–x MxMnO3 perovskites where the variation of the Mn oxidation
state is achieved by a hetero-valent cation substitution (divalent M cation for
lanthanide metal A). The interest on these manganese oxides originates from the
promise of technological applications. Most of the studies have concentrated on
the cation-rich region or on the effect of oxygen content and varying the oxygen
isotope mass content in ABO3 type perovskites but less in anion. Recently there
have been reports on fluorination of those compounds. The ideal of this research
is to show and explore the effect of some elements of G7 in the periodic table (Cl,
Br, and I) on the electrical and magnetic properties of the cubic strontium
manganite perovskite using an ab-initio density functional theory calculation.