After being used for years in the chemistry community to describe molecular properties,
hybrid functionals have been increasingly and successfully employed for a wide range of …

Perovskite multiferroics have drawn significant attention in the development of next-
generation multifunctional electronic devices. However, the majority of existing multiferroics …

We report on a red-emitting ScVO4: Bi3+ phosphor which does not show excitation at
energies below 2.88 eV (430 nm). X-ray diffraction, time-resolved, and quantitative …

The composition dependence of oxygen vacancy formation energies (EV) in the complex
perovskite Sr x La1–x Mn y Al1–y O3, a material system demonstrated to significantly …

A noticeable improvement of hydrogen production upon photocatalytic water splitting was
found recently experimentally on the faceted nanoparticles of strontium titanate (SrTiO3 …

Understanding diffusion in energy materials is critical to optimising the performance of solid
oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as …

The nonlinear optical (NLO) properties of native defect-rich ZnO single crystals were studied
in details within the excitation of the continuous wave (CW) and pulsed laser radiation at 532 …

The effect of the amount of Hartree–Fock mixing parameter (α) and of the screening
parameter (w) defining the range separated HSE type hybrid functional is systematically …

Single-crystal epitaxial films of technologically important and scientifically intriguing
multifunctional ABO3 perovskite-type metal oxides are essential for advanced applications …

The first-principles (ab initio) computations of the structural, electronic, and phonon
properties have been performed for cubic and low-temperature tetragonal phases of BaTiO …