Abstract
The electronic band structure, density of states, Fermi surface cross sections and superconductivity of bcc and fcc lithium (Li) as a function of pressure are investigated. The high-pressure band structure exhibits significant deviations from the normal-pressure band structure due to $s\ensuremath{\rightarrow}p$ transition. At normal pressure, the superconducting transition of bcc-Li occurs at $0.12\phantom{\rule{0.3em}{0ex}}\mathrm{mK}$. On further increase of pressure, ${T}_{c}$ increases considerably and its maximum value may exceed $40\phantom{\rule{0.3em}{0ex}}\mathrm{K}$ (at $1.65\phantom{\rule{0.3em}{0ex}}\mathrm{Mbar}$) both in bcc and fcc lithium. At $0.48\phantom{\rule{0.3em}{0ex}}\mathrm{Mbar}$ pressure, the calculated value of ${T}_{c}$ is very close to the experimental value of $20\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. The high-pressure bcc and fcc lithium Fermi surfaces are distorted spheres with necks along the $\ensuremath{\Gamma}N$ and $\ensuremath{\Gamma}L$ directions, respectively. The nonlinear increase of ${T}_{c}(P)$ is connected with the non-linear variation of the radius $[{k}_{F}(P)]$ of the Fermi surface neck at high pressure. Our results indicate that, Li is a one-band rather than a one-electron metal. The electron-phonon interaction parameter $(\ensuremath{\lambda})$ and its variation under pressure are structure independent in lithium, and Li is an electron-phonon mediated superconductor.
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