Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7987913 | Solid State Communications | 2018 | 4 Pages |
Abstract
The superconducting and potential cathode material properties of ternary boride of LiAu3B have been investigated by density functional first principles. The Li-concentration effects on the actual electronic and structural properties, namely the properties of LixAu9B3 (xâ¯=â¯0, 1, 2) sub-systems are studied. It is remarkably shown that the existence of Li-atoms has no considerable effect on the structural properties of Au-B skeleton in LiAu3B. Then, it can be offered as a potential cathode material for Li-ion batteries with the very small volume deviation of 0.42%, and the suitable average open circuit voltage of â¼1.30â¯V. Furthermore, the vibrational and superconducting properties such as electron-phonon coupling constant (λ) and critical temperature (Tc) of LiAu3B are studied. The calculated results suggest that LiAu3B should be a superconductor with Tc â¼5.8â¯K, also.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Sezgin Aydin, Mehmet ÅimÅek,