The interplay of structural and electronic properties in transition metal oxides

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This thesis employs electronic structure calculations to explore the fundamental mechanisms behind specific material properties. It investigates the metal-insulator transitions in the vanadium Magnéli phases VnO2n-1 by identifying relevant electronic states and analyzing their responses to structural modifications. This study is grounded in a systematic understanding of various crystal structures, including VO2 and V2O3, enabling a comparative analysis of structural and electronic properties during metal-insulator transitions. The similarities in crystal structures facilitate the transfer of knowledge regarding phase transitions from vanadium oxides to titanium Magnéli phases. Additionally, the thesis examines octahedral tiltings, a significant class of structural distortions in perovskites, particularly in ruthenates like ACu3Ru4O12. By analyzing the relationship between these tiltings and electronic features, a universal understanding of octahedral tilting is proposed. Furthermore, a new family of quasi one-dimensional materials with unique magnetic properties is investigated. Band structure calculations for Ca3CoRhO6 motivate the exploration of related compounds Ca3CoRhO6 and Ca3FeRhO6, providing insights into the details of magnetic coupling.