A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3
| العنوان: | A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3 |
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| المؤلفون: | Peilin Liao, Pilsun Yoo, Shukai Yao |
| المصدر: | Physical Chemistry Chemical Physics. 21:25397-25405 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Materials science, Condensed matter physics, Hydrogen, Band gap, Doping, General Physics and Astronomy, chemistry.chemical_element, Insulator (electricity), 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, 0104 chemical sciences, Metal, chemistry, Atomic orbital, Electrical resistivity and conductivity, visual_art, visual_art.visual_art_medium, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology |
| الوصف: | The metal-to-insulator transition (MIT) in rare earth perovskite oxides has drawn significant research interest for decades to unveil the underlying physics and develop novel electronic materials. Recently, chemical doping induced MIT in SmNiO3 has been observed experimentally, with its resistivity changed by eight orders of magnitude. The mechanism of switching from one singly occupied Ni eg orbital to two singly occupied eg orbitals upon doping has been proposed by experimentalists and verified by computation. Here, we tested if this mechanism can be generally applied to other perovskite oxides with non-Ni B site elements. We applied first principles density functional theory (DFT) to study a series of perovskite oxides, CaFeO3, SrFeO3, BaFeO3 and SmMnO3. We investigated the geometry and electronic structures of pure and hydrogen doped oxides. We found that pure CaFeO3, SrFeO3 and BaFeO3 are metallic while pure SmMnO3 has a small band gap of 0.69 eV. Upon hydrogen doping, band gap opening was predicted for all four oxides: HSE06 predicted band gap values of 1.58 eV, 1.40 eV, 1.20 eV and 2.55 eV for H-doped CaFeO3, SrFeO3, BaFeO3 and SmMnO3, respectively. This finding opens up research opportunities for exploring a broader range of materials for MIT to be used in optical and electronic devices. |
| تدمد: | 1463-9084 1463-9076 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::dddd455d772eafae15ecbd774e58855a https://doi.org/10.1039/c9cp04669k |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........dddd455d772eafae15ecbd774e58855a |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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