Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression

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. Journal of Smart Science and Technology (JSST), 1 (1): 1. pp. 1-15. ISSN 2785-924X


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.


Item Type: Article
Email / ID Num.
Thong, Leng Lim
Tiem, Leong Yoon
Yee, Hui Robin Chang
San, Kiong Lai
Divisions: Universiti Teknologi MARA, Sarawak
Journal or Publication Title: Journal of Smart Science and Technology (JSST)
UiTM Journal Collections: UiTM Journal > Journal of Smart Science and Technology (JSST)
ISSN: 2785-924X
Volume: 1
Number: 1
Page Range: pp. 1-15
Keywords: Density functional theory; Stable phases; Superconductivity
Date: September 2021
URI: https://ir.uitm.edu.my/id/eprint/99
Edit Item
Edit Item


[thumbnail of 99.pdf] Text
Available under License Creative Commons Attribution.

Download (1MB)

ID Number




Statistic details