Plane-wave pseudopotential study of the light actinides

摘要: Norm conserving pseudopotentials have been generated for the light actinides (Th-Np) and plane waves + pseudopotential formalism has used to study their crystal structures at zero temperature as a function of pressure. The often complex alpha phases these elements fully relaxed, we thorough treatment spin-orbit coupling. zero-pressure zero-temperature equilibrium volumes bulk moduli are consistent with previous all-electron full-potential calculations, and, up uranium, in excellent agreement experiment. This is also case cell parameters pressure-induced phase transitions. It likely that, from neptunium on, more careful electronic correlations and/or relativistic effects necessary reproduce experimental data same precision.