As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …

We report ab initio calculations of the structural, electronic, optical, and thermodynamic
properties of plutonium oxides (PuO 2 and β-Pu 2 O 3). In order to describe the basic …

This chapter discusses key aspects related to the assessment of the environmental impact of
plutonium, such as sources, speciation, and underlying processes important for ecosystem …

The full-potential all-electron linearized augmented plane wave plus local orbital method, as
implemented in the suite of the software wien2k, has been used to systematically investigate …

The high temperature face-centered-cubic delta phase of plutonium (FCC δ-Pu) is
metallurgically important in industrial applications and can be stabilized at room temperature …

We detail the creation of a multicenter density functional tight binding (DFTB) model for
hydrogen on δ-plutonium, using a framework of new Slater-Koster interaction parameters …

In this article, we performed accurate ab initio calculations in order to address the influence
of electronic correlations on the surface stability of PuO 2. Various terminations of the …

The diffusivity and chemical reactivity of hydrogen on the δ-Pu (100) and (111) surfaces has
been studied with density functional theory using both spin-polarization and spin–orbit …

All-electron density functional theory was used to investigate δ-plutonium (δ-Pu) alloyed with
gallium (Ga) impurities at 3.125, 6.25, 9.375 atomic (at)% Ga concentrations. The results …

We report on calculations of total and partial densities of states of atoms constituting the high-
temperature (HT) tetragonal Tl 3 PbBr 5 phase (space group P4 1) using the full potential …