Publication date: Mar 18, 2020
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of TiB_x (4≤x≤11) monolayers are efficiently constructed through our motif based method and theoretically investigated through high-throughput first-principles calculations. The configurations are generated based on motifs of boron triangular/quadrilateral fragments and multicoordinate titanium-centered boron molecular wheels. Besides priviously reported TiB4 which was discovered by global search method, we predict that high symmetry monolayers TiB7 (Cmmm) and TiB9 (P31m) which are octa-coordinate and nona-coordinate titanium boride are thermodynamic stable. The TiB7 monolayer is a BCS superconductor with the transition temperature Tc up to 8K. The motif based approach is proved to be efficient in searching stable structures with a prior knowledge so that the potentially stable transition metal monolayers can be quickly constructed by using basic cluster motifs. As an efficient way of discovering materials, the method is easily extended to predict other type of materials which have common characteristic pattern in the structure.
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tib-tri.tar.gz
MD5md5:18f7e879ee9223e172673a15f987bb4f
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170.2 MiB | AiiDA exported data, which contain the calculation details of the paper. The file tib-tri.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-II vacancy motif we defined in the paper. |
README.txt
MD5md5:f9b8e8888182f0f53ddd2b9a85aeaa51
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844 Bytes | README file |
tib-bi.tar.gz
MD5md5:f0ffde5057d460e8247cfd088ced16fe
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405.4 MiB | AiiDA exported data, which contain the calculation details of the paper. The file tib-bi.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-I vacancy motif we defined in the paper. |
tib-four.tar.gz
MD5md5:3d7f634098d9b69dfa6f94f8b9ba296b
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270.7 MiB | AiiDA exported data, which contain the calculation details of the paper. The file tib-four.tar.gz include information of all energy evaluation and superconducting properties calculation results and provenance graph of type-III vacancy motif we defined in the paper. |
2020.0028/v1 (version v1) [This version] | Mar 18, 2020 | DOI10.24435/materialscloud:2020.0028/v1 |