Double Perovskites K2NbTaO6 and Rb2NbTaO6 from First-Principles: Towards Efficient Materials for Green Energy
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912752992256000 |
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| author | Salima, Ouendadji Ali, Aissani Fouad, El Haj Hassan Lakhdar, Benahmedi |
| author_facet | Salima, Ouendadji Ali, Aissani Fouad, El Haj Hassan Lakhdar, Benahmedi |
| contents | The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines the structural, electronic, elastic, optical, and thermoelectric stability of K2NbTaO6 and Rb2NbTaO6. The two compounds combine to form a cubic double perovskite structure with ordered Nb$^{5+}$ and Ta$^{5+}$ cations. The calculated elastic constants satisfy the Born stability criteria, confirming mechanical stability; however, both K2NbTaO6 and Rb2NbTaO6 exhibit brittle behavior according to Pugh's ratio, reflecting limited ductility. Semiconducting behavior is revealed by band structure analysis with energy gaps of 2.79 eV for K2NbTaO6 and 2.63 eV for Rb2NbTaO6. Optical spectra show noticeable absorption in the high-energy region near the UV, indicating relevance for theoretical studies of optoelectronic and photocatalytic processes, without implying practical device efficiency. Therm |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_04134 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Double Perovskites K2NbTaO6 and Rb2NbTaO6 from First-Principles: Towards Efficient Materials for Green Energy Salima, Ouendadji Ali, Aissani Fouad, El Haj Hassan Lakhdar, Benahmedi Materials Science Computational Physics The structural flexibility and multifunctional nature of double perovskite oxides make them attractive for applications requiring coupled optical, mechanical, and thermal performance. Using first-principles computations, this study examines the structural, electronic, elastic, optical, and thermoelectric stability of K2NbTaO6 and Rb2NbTaO6. The two compounds combine to form a cubic double perovskite structure with ordered Nb$^{5+}$ and Ta$^{5+}$ cations. The calculated elastic constants satisfy the Born stability criteria, confirming mechanical stability; however, both K2NbTaO6 and Rb2NbTaO6 exhibit brittle behavior according to Pugh's ratio, reflecting limited ductility. Semiconducting behavior is revealed by band structure analysis with energy gaps of 2.79 eV for K2NbTaO6 and 2.63 eV for Rb2NbTaO6. Optical spectra show noticeable absorption in the high-energy region near the UV, indicating relevance for theoretical studies of optoelectronic and photocatalytic processes, without implying practical device efficiency. Therm |
| title | Double Perovskites K2NbTaO6 and Rb2NbTaO6 from First-Principles: Towards Efficient Materials for Green Energy |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2512.04134 |