Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

The description of the band gap of halide perovskites at the level of density functional theory
(DFT) has been subject of several studies but still presents significant problems and …

Since the discovery of Dirac physics in graphene, research in 2D materials has exploded
with the aim of finding new materials and harnessing their unique and tunable electronic …

The discovery of infinite-layer nickelate superconductor marks the new era in the field of
superconductivity. In the rare-earth (R) nickelates RNi O 2, although the Ni is also of d 9 …

Electronic structure descriptors are computationally efficient quantities used to construct
qualitative correlations for a variety of properties. In particular, the oxygen p-band center has …

Perovskite oxides containing transition metals are promising materials in a wide range of
electronic and electrochemical applications. However, neither their work function values nor …

Contradictory theoretical results for oxygen vacancies in SrTiO 3 (STO) were often related to
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …

Slow radiative recombination due to a slightly indirect band gap has been proposed to
explain the high efficiency of lead-halide perovskite solar cells. Here, we calculate the …

We develop a computationally efficient scheme to accurately determine finite-temperature
band gaps for metal halide perovskites belonging to the class ABX3 (A= Rb, Cs; B= Ge, Sn …