A superconducting battery material: Lithium gold boride (LiAu3B)

AYDIN S. , Simsek M.

SOLID STATE COMMUNICATIONS, cilt.272, ss.8-11, 2018 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 272
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.ssc.2018.01.007
  • Sayfa Sayıları: ss.8-11


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.