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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2602.24248 |
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| _version_ | 1866911474013700096 |
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| author | Rovaris, Fabrizio Bongiorno, Corrado Marzegalli, Anna Bikerouin, Mouad Spirito, Davide Schaffar, Gerald J. K. Zaghloul, Mohamed Corley-Wiciak, Agnieszka Anna Montalenti, Francesco Maier-Kiener, Verena Capellini, Giovanni Mio, Antonio M. Scalise, Emilio |
| author_facet | Rovaris, Fabrizio Bongiorno, Corrado Marzegalli, Anna Bikerouin, Mouad Spirito, Davide Schaffar, Gerald J. K. Zaghloul, Mohamed Corley-Wiciak, Agnieszka Anna Montalenti, Francesco Maier-Kiener, Verena Capellini, Giovanni Mio, Antonio M. Scalise, Emilio |
| contents | Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering materials with tailored optical and electronic functionalities. High-pressure experiments have revealed several metastable silicon phases, among which is Si-XIII. First observed more than 20 years ago, this phase has remained structurally unidentified, representing a significant gap in our understanding of elemental silicon allotropy. In this work, a convergent methodology is employed combining advanced theoretical modeling with experimental characterization to finally resolve the long-standing structural assignment of Si-XIII. Guided by careful experimental observations, a structural model validated through first-principles optimization and systematically tested against multiple experimental signatures is constructed. All the fingerprints of this phase are rationalized by our proposed crystal structure: interplanar spacings, Raman frequencies, thermodynamic stability, and kinetic pathways. These findings provide a crucial missing piece in the high-pressure phase diagram of silicon and demonstrate the power of integrating computational predictions with experimental validation to resolve complex structural problems in materials science. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_24248 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Resolving the Metastable Si-XIII Structure through Convergent Theory and Experiment Rovaris, Fabrizio Bongiorno, Corrado Marzegalli, Anna Bikerouin, Mouad Spirito, Davide Schaffar, Gerald J. K. Zaghloul, Mohamed Corley-Wiciak, Agnieszka Anna Montalenti, Francesco Maier-Kiener, Verena Capellini, Giovanni Mio, Antonio M. Scalise, Emilio Materials Science Applied Physics Computational Physics Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering materials with tailored optical and electronic functionalities. High-pressure experiments have revealed several metastable silicon phases, among which is Si-XIII. First observed more than 20 years ago, this phase has remained structurally unidentified, representing a significant gap in our understanding of elemental silicon allotropy. In this work, a convergent methodology is employed combining advanced theoretical modeling with experimental characterization to finally resolve the long-standing structural assignment of Si-XIII. Guided by careful experimental observations, a structural model validated through first-principles optimization and systematically tested against multiple experimental signatures is constructed. All the fingerprints of this phase are rationalized by our proposed crystal structure: interplanar spacings, Raman frequencies, thermodynamic stability, and kinetic pathways. These findings provide a crucial missing piece in the high-pressure phase diagram of silicon and demonstrate the power of integrating computational predictions with experimental validation to resolve complex structural problems in materials science. |
| title | Resolving the Metastable Si-XIII Structure through Convergent Theory and Experiment |
| topic | Materials Science Applied Physics Computational Physics |
| url | https://arxiv.org/abs/2602.24248 |