The counterintuitive phenomenon of negative linear compressibility (NLC) is a highly
desirable but rare property exploitable in the development of artificial muscles, actuators and …

Hydrogen (H) is considered as the key element in aiding the initiated green energy
transition. To facilitate this, efficient and durable technologies need to be developed for the …

Current state-of-the-art thermodynamic calculations using approximate density functionals in
the quasiharmonic approximation (QHA) suffer from systematic errors in the prediction of the …

The molecular framework Ag (tcm)(tcm−= tricyanomethanide) expands continuously in two
orthogonal directions under hydrostatic compression. The first of its kind, this negative area …

Understanding the electronic transport properties of iron under high temperatures and
pressures is essential for constraining geophysical processes. The difficulty of reliably …

We calculate the thermomechanical properties of α-iron, and in particular its isothermal and
adiabatic elastic constants, using first-principles total-energy and lattice-dynamics …

To address ultimate precision in density functional theory calculations we employ the full-
potential linearized augmented plane-wave+ local-orbital (LAPW+ lo) method and justify its …

The coexistence pressure of two phases is a well-defined point at fixed temperature. In
experiment, however, due to nonhydrostatic stresses and a stress-dependent potential …

The magnetic shape memory (MSM) alloy Fe70Pd30 is of particular interest for novel
microactuator and sensor applications. This review summarizes the underlying physical and …

First-principles alloy theory, formulated within the exact muffin-tin orbital method in
combination with the coherent-potential approximation, is used to study the mechanical …