This book informs the reader about a fascinating class of materials referred to as
skutterudites, the atomic lattice of which has large structural voids that can be filled by a …

We have computed the lattice structure, bulk modulus, electronic structure, and cohesive
energies for the CoSb3 skutterudite by performing plane wave and atomic basis set DFT, as …

Being in the group with the most diverse set of properties among all in the periodic table, the
Group 14 elements (C, Si, Ge, Sn, and Pb) are particularly interesting candidates for …

The cationic radii of metals are derived from the compressibility of solids assuming that
extreme compression of metals leads to direct contacts between cations (= atomic cores). In …

A detailed study about the calculation of total neutron cross-section, transmission and
reflection from crystalline materials was performed. The developed computer code is …

A low temperature mechanochemistry procedure was used to prepare lead (II) fluoride
particles, with the objective of synthetizing pure α and β phases. Lead acetate trihydrate was …

While intuition-driven experiments and serendipity have guided traditional materials
discovery, computational strategies have become increasingly prevalent and a powerful …

Analog materials can provide insights to understanding inaccessible phase transitions and
novel material properties. The work presented here examines both structural and chemical …