Convergence rates of iterative algorithms for solving non-linear fixed-point (or root-finding)
problems depend on the quality of the solution guess done in each iteration, which is used …

A simple scheme for the evaluation of the core spin-polarization contribution within
pseudopotential electronic structure methods is proposed. The method uses a …

We present an ab initio procedure for the construction of pseudopotentials accommodated to
a crystal environment under study, which takes into account the response of the core charge …

We generate a series of pseudopotentials to examine the relationship between
pseudoatomic properties and solid-state results. We find that lattice constants and bulk …

The degradation mechanism of the all-inorganic perovskite solar cells in the ambient
environment remains unclear. In this paper, water and oxygen molecule adsorptions on the …

Abstract (DE) Dünne Filme aus kubischem Bornitrid (c-BN) sind aufgrund ihrer
herausragenden thermomechanischen, chemischen und elektronischen Eigenschaften von …

In first-principles plane-wave pseudopotential calculations, there is a subtle interplay
between the convergence of the wave function and the pseudopotential expansions …

We study the ferroelectric phase transition in PbSc 1/2 Nb 1/2 O 3 (PSN) using a first-
principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc …

We generate a series of Zr pseudopotentials and use them to calculate the properties of
PbZrO 3, in order to examine the relationship between pseudo-atomic properties and solid …

Ordered intermetallics have emerged as promising candidates for high temperature
structural applications. In particular, NiAl alloys have enjoyed a great deal of attention …