Journal
SOLID STATE COMMUNICATIONS
Volume 272, Issue -, Pages 8-11Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2018.01.007
Keywords
Superconductivity; Electron-phonon coupling; Battery; Li diffusion
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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 (x = 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 similar to 1.30 V. Furthermore, the vibrational and superconducting properties such as electron-phonon coupling constant (lambda) and critical temperature (T-c) of LiAu3B are studied. The calculated results suggest that LiAu3B should be a superconductor with T-c similar to 5.8 K, also.
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