The generalization from empirically determined screened pseudopotentials to self-
consistently screened ab initio pseudopotentials had led to widespread use of the method in …

We present a sampling method for Brillouin-zone integration in metals which converges
exponentially with the number of sampling points, without the loss of precision of normal …

Several improvements of the tetrahedron method for Brillouin-zone integrations are
presented.(1) A translational grid of k points and tetrahedra is suggested that renders the …

We have used a self-consistent pseudopotential method to calculate the equilibrium ground-
state properties of the transition metals Mo and Nb. From our calculations we obtain …

The effects of uniaxial stress on the pressure-induced α→ ω transition in pure titanium (Ti)
are investigated by means of angle dispersive X-ray diffraction in a diamond-anvil cell …

Lithium-ion batteries are vital in one of the key nanotechnologies required for the transition
to a carbon-free society. As such, they are under constant investigation to improve their …

Redox-active 3 d transition-metal oxides (TMOs) are crucial ingredients for multiple
sustainable energy applications, including solar cells, batteries, catalysis, and solar …

A knowledge of the equation of state (EOS) of matter is necessary to describe the
dependence of its thermodynamic properties on its microscopic internal structure. EOS data …

Electronic-structure calculations have been carried out for representative members of the Ba
Pb 1− x Bi x O 3 alloy series with the use of the self-consistent, scalar-relativistic, linear …

All-electron and pseudopotential formulations for atomic forces in the linear-augmented-
plane-wave (LAPW) method within the local-density approximation are presented. Due to …