First-principle study of pressure-induced phase transitions and electronic properties of electride Y2C
| Autor: | Tingting Lin, Yang Xu, Jingfeng Shan, Caihui Feng, Meiguang Zhang, Aoshu Xu |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Phase transition
chemistry.chemical_element 02 engineering and technology General Chemistry Yttrium Electron 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Decomposition Metal Crystallography chemistry.chemical_compound chemistry Chemical physics visual_art Phase (matter) 0103 physical sciences Materials Chemistry visual_art.visual_art_medium Electride 010306 general physics 0210 nano-technology Electronic properties |
| Zdroj: | Solid State Communications. 266:34-38 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/j.ssc.2017.08.016 |
| Popis: | Trigonal yttrium hypocarbide (Y2C), crystallizing in a layered hR3 structure, is an intriguing quasi-two-dimensional electride metal with potential application for the next generation of electronics. By using an efficient structure search method in combination with first-principles calculations, we have extensively explored the phase transitions and electronic properties of Y2C in a wide pressure range of 0–200 GPa. Three structural transformations were predicted, as hR3 → oP12 → tI12 → mC12. Calculated pressures of phase transition are 20, 118, and 126 GPa, respectively. The high-pressure oP12 phase exhibits a three-dimensional extended C-Y network built up from face- and edge-sharing CY8 hendecahedrons, whereas both the tI12 and mC12 phases are featured by the presence of C2 units. No anionic electrons confined to interstitial spaces have been found in the three predicted high-pressure phases, indicating that they are not electrides. Moreover, Y2C is dynamically stable and also energetically stable relative to the decomposition into its elemental solids. |
| Databáze: | OpenAIRE |
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