ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …

Perovskite photovoltaics advance rapidly, but questions remain regarding point defects:
while experiments have detected the presence of electrically active defects no …

Methylammonium lead tribromide (MAPbBr3) stands out as the most easily grown wide‐
band‐gap metal halide perovskite. It is a promising semiconductor for room‐temperature …

Defect engineering is the core strategy for improving thermoelectric properties. Herein,
cation doping along with modulation of cation vacancy has been developed in GeTe-based …

Luminescent materials often suffer from thermal quenching (TQ), limiting the continuation of
their applications under high temperatures up to 473 K. The formation of defect levels could …

Bismuth telluride-based alloys are the best performing thermoelectric materials near room
temperature. Grain size refinement and nanostructuring are the core stratagems for …

As one kind of superionic conductor, CuAgSe is a promising thermoelectric material due to
its extremely low thermal conductivity and high electron mobility. In this study, the electrical …

In this study, a series of Cu2+ x–y In y Se (− 0.3≤ x≤ 0.2 and 0≤ y≤ 0.05) samples were
prepared by melting and the spark plasma sintering method. X-ray diffraction measurements …

Vacancy engineering has attracted intensive attention owing to its great influence on the
performance of photocatalysts. So far it still remains a big challenge to controllably modulate …