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Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...
In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...
Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...
We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...
We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...
During millions of years of evolution, all creatures have found their ways of harvesting, storing and utilizing the energy coming from the sun. Plants use photosynthesis to convert carbon dioxide to glucose. With a low efficiency of only 3%, plants still c ...
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...
