Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties
| Autor: | Eva Zurek, Jing Zhang, Qiuping Yang, Fei Li, Guochun Yang, Jianyan Lin |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Superconductivity
Materials science Future studies Physics and Astronomy (miscellaneous) chemistry.chemical_element 02 engineering and technology Electronic structure Yttrium 021001 nanoscience & nanotechnology 01 natural sciences Crystallography chemistry High pressure 0103 physical sciences General Materials Science 010306 general physics 0210 nano-technology Oxygen content Stoichiometry |
| Zdroj: | Physical Review Materials. 5 |
| ISSN: | 2475-9953 |
| Popis: | The oxygenic motifs (e.g., ${\mathrm{O}}^{2--}$, ${{\mathrm{O}}_{2}}^{2\text{--}}$ ${{\mathrm{O}}_{2}}^{2\text{--}}$, and ${{\mathrm{O}}_{2}}^{\text{--}}$) that are present in compounds have a substantial effect on their electronic structure and behavior. Herein, first-principles swarm-intelligence crystal structural searches reveal that the reaction between Y and O under high pressure leads to the formation of novel compounds with unique properties. Several O-rich Y-O compounds (e.g., ${\mathrm{YO}}_{2}$, ${\mathrm{Y}}_{2}{\mathrm{O}}_{5}$, and ${\mathrm{YO}}_{3}$) emerge as being stable. It is shown that the oxygenic motifs found within the stable species depend upon the oxygen content and pressure (e.g., ${\mathrm{O}}^{2\text{--}}$ in YO and ${\mathrm{Y}}_{2}{\mathrm{O}}_{3}$, the coexistence of ${\mathrm{O}}^{2\text{--}}$ and ${{\mathrm{O}}_{2}}^{2\text{--}}$ in ${\mathrm{YO}}_{2}$ and ${\mathrm{Y}}_{2}{\mathrm{O}}_{5}$, ${{\mathrm{O}}_{2}}^{2\text{--}}$ in $Pm\text{\ensuremath{-}}3$ ${\mathrm{YO}}_{3}$, and ${\mathrm{O}}^{2\text{--}}$ in Cmcm ${\mathrm{YO}}_{3}$), and are accompanied by a transition in the electronic structure from superconducting to metallic to semiconducting. Notably, the Cmcm symmetry ${\mathrm{YO}}_{3}$ phase, consisting of a 13-fold coordinated face-sharing polyhedron with 15 faces, can be classified as a transition metal (TM) superoxide. The long sought-after bulk yttrium monoxide (YO) is shown to become stable at high pressure. NaCl-type YO is superconducting with a critical temperature $({T}_{c})$ of 13.0 K at 25 GPa, becoming the TM monoxide with the highest known ${T}_{c}$. Our work will inspire future studies exploring the chemistry and properties of O-rich TM oxides at high pressure. |
| Databáze: | OpenAIRE |
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