Inorganic Chemistry Commons^™

Computational Elucidation Of The "Coloring Problem" In Rhenium Aluminum Silicon Compounds, Alec George Neeson

MSU Graduate Theses

Re₁Si₁Al₁ and its related compounds are potential thermoelectric materials. Previously, it was reported to adopt a MoSi₂-type structure with Si and Al atoms statistically sharing the same crystallographic sites. This recent study indicates otherwise – Si and Al are segregated and occupy different sites when mixed with a 1:1:1 stoichiometry. To confirm and rationalize the segregation between Si and Al, this research studied this compound with first-principle calculations. Several model structures have been constructed for Re₁Si₁Al₁ including a number of different super-cell models. Energy analysis confirmed that the …

Design, Synthesis And Characterization Of New Superconductors, Xin Gui

LSU Doctoral Dissertations

Design and synthesis of new materials are a long-standing goal for chemistry, physics and material science, especially those with intriguing properties such as magnetism and superconductivity. With consideration and incorporation of the highlights in some existing design rules, we successfully designed and discovered the superconductivity in BaPt₂Bi₂, SrSnP and Yb_xPt₅P.

With the help of valence electron counting method, we synthesized a new intermetallic compound, BaIr₂Ge₂, which was then found to be non-superconducting above 1.8 K. Thus, we considered both valence electron counting and chemical pressure adjustment to reach …