Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression
Stoichiometry, crystal compound, electronic attributes and superconductivity of compressed lithium-tin composites have been thoroughly studied using quantum mechanical genetic algorithm approach and the first principles computations based on density functional theory. Our simulations at moderate pre...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Penerbit UiTM
2021
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| Online Access: | https://ir.uitm.edu.my/id/eprint/99/ |
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| author | Thong, Leng Lim Tiem, Leong Yoon Yee, Hui Robin Chang San, Kiong Lai |
| author_facet | Thong, Leng Lim Tiem, Leong Yoon Yee, Hui Robin Chang San, Kiong Lai |
| author_sort | Thong, Leng Lim |
| building | UiTM Institutional Repository |
| collection | Online Access |
| description | Stoichiometry, crystal compound, electronic attributes and superconductivity of compressed lithium-tin composites have been thoroughly studied using quantum mechanical genetic algorithm approach and the first principles computations based on density functional theory. Our simulations at moderate pressure (5-20 GPa) predict a complex convex hull diagram, with the following stable Li-rich phases: I4/mmm-Li6Sn2, P3m1-Li7Sn2, R3m-Li5Sn2, Ama2-Li4Sn2, R3m-Li5Sn2, P1-Li6Sn2, C2/m-Li4Sn1, P21/m-Li6Sn2, P3m1-Li7Sn2 and Cmcm-Li4Sn2. Careful examination at their independent elastic parameters reveals sufficient mechanical stability in them. These phases are metallic system, with reasonably high electron concentration near to Fermi level or N(EF) that ranges from 0.6 to 2.4 states/eV cell. It is also interesting for us to observe soft modes and steep-flat energy bands at Fermi levels of Li6Sn2 structures which are stable throughout the pressure range. These features are prerequisites for superconducting behavior. Linear response function with Gaussian and tetrahedron methods reveals satisfactory superconducting transition temperature Tc (3.1 ~ 6.6 K) and Tc (2.1 ~ 2.4 K), respectively. Structural transition results for based elements Li and Sn agree well with literature thus signifying reliable prediction of intermediate phases. |
| first_indexed | 2025-11-14T21:20:58Z |
| format | Article |
| id | uitm-99 |
| institution | Universiti Teknologi MARA |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T21:20:58Z |
| publishDate | 2021 |
| publisher | Penerbit UiTM |
| recordtype | eprints |
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| spelling | uitm-992022-05-10T02:53:53Z https://ir.uitm.edu.my/id/eprint/99/ Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression jsst Thong, Leng Lim Tiem, Leong Yoon Yee, Hui Robin Chang San, Kiong Lai Stoichiometry, crystal compound, electronic attributes and superconductivity of compressed lithium-tin composites have been thoroughly studied using quantum mechanical genetic algorithm approach and the first principles computations based on density functional theory. Our simulations at moderate pressure (5-20 GPa) predict a complex convex hull diagram, with the following stable Li-rich phases: I4/mmm-Li6Sn2, P3m1-Li7Sn2, R3m-Li5Sn2, Ama2-Li4Sn2, R3m-Li5Sn2, P1-Li6Sn2, C2/m-Li4Sn1, P21/m-Li6Sn2, P3m1-Li7Sn2 and Cmcm-Li4Sn2. Careful examination at their independent elastic parameters reveals sufficient mechanical stability in them. These phases are metallic system, with reasonably high electron concentration near to Fermi level or N(EF) that ranges from 0.6 to 2.4 states/eV cell. It is also interesting for us to observe soft modes and steep-flat energy bands at Fermi levels of Li6Sn2 structures which are stable throughout the pressure range. These features are prerequisites for superconducting behavior. Linear response function with Gaussian and tetrahedron methods reveals satisfactory superconducting transition temperature Tc (3.1 ~ 6.6 K) and Tc (2.1 ~ 2.4 K), respectively. Structural transition results for based elements Li and Sn agree well with literature thus signifying reliable prediction of intermediate phases. Penerbit UiTM 2021-09 Article PeerReviewed text en cc_by_4 https://ir.uitm.edu.my/id/eprint/99/1/99.pdf Thong, Leng Lim and Tiem, Leong Yoon and Yee, Hui Robin Chang and San, Kiong Lai (2021) Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression. (2021) Journal of Smart Science and Technology (JSST) <https://ir.uitm.edu.my/view/publication/Journal_of_Smart_Science_and_Technology_=28JSST=29.html>, 1 (1): 1. pp. 1-15. ISSN 2785-924X https://jsst.uitm.edu.my/ https://doi.org/10.24191/jsst.v1i1 https://doi.org/10.24191/jsst.v1i1 |
| spellingShingle | Thong, Leng Lim Tiem, Leong Yoon Yee, Hui Robin Chang San, Kiong Lai Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title | Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title_full | Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title_fullStr | Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title_full_unstemmed | Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title_short | Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression |
| title_sort | ab initio calculation of li-sn system: unraveling new phases of superconducting materials with increasing compression |
| url | https://ir.uitm.edu.my/id/eprint/99/ https://ir.uitm.edu.my/id/eprint/99/ https://ir.uitm.edu.my/id/eprint/99/ |