Novel magnesium borides and their superconductivity.

نویسندگان

  • M Mahdi Davari Esfahani
  • Qiang Zhu
  • Huafeng Dong
  • Artem R Oganov
  • Shengnan Wang
  • Maksim S Rakitin
  • Xiang-Feng Zhou
چکیده

With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown, yet thermodynamically stable, compositions MgB3 and Mg3B10. Experimentally known MgB2 is stable in the entire pressure range 0-200 GPa, while MgB7 and MgB12 are stable at pressures below 90 GPa and 35 GPa, respectively. We predict a reentrant behavior for MgB4, which becomes unstable against decomposition into MgB2 and MgB7 at 4 GPa and then becomes stable above 61 GPa. We find ubiquity of phases with boron sandwich structures analogous to the AlB2-type structure. However, with the exception of MgB2, all other magnesium borides have low electron-phonon coupling constants λ of 0.32-0.39 and are predicted to have Tc below 3 K.

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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 19 22  شماره 

صفحات  -

تاریخ انتشار 2017