Ferroelectric materials are considered ideal for emerging memory devices owing to their
characteristic remanent polarization, which can be switched by applying a sufficient electric …

Abstract Two-dimensional (2D) materials can be regarded as potential hydrogen storage
candidates because of their splendid chemical stability and high specific surface area …

This article presents a brief review of the research progress achieved in the field of
aluminium nitride (AlN) metastable cubic modifications synthesis. It covers mainly the …

We propose a fully ab initio based integrated approach to determine the volume and
temperature dependent free-energy surface of nonmagnetic crystalline solids up to the …

Topological semimetals are characterized by the nodal points in their electronic structure
near the Fermi level, either discrete or forming a continuous line or ring, which are …

Thermal stability of protective coatings is one of the performance-defining properties for
advanced cutting and forming applications as well as for energy conversion. To investigate …

Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly
crucial in long-term storage of Pu-based radioactive waste. Using first-principles density …

Artificially structured materials in the form of superlattice heterostructures enable the search
for exotic new physics and novel device functionalities, and serve as tools to push the …

We present a study of the structural phase transition and the mechanical and
thermodynamic properties of UO 2 by means of the local density approximation (LDA)+ U …

In this letter we present first-principles calculations of the surface energies of rock-salt (B1),
zinc-blende (B3) and wurtzite (B4) AlN allotropes. Of several low-index facets, the highest …