This article is a short introduction to the modern computational techniques used to tackle the
many-body problem in materials. The aim is to present the basic ideas, using simple …

We present a systematic study of the electronic and magnetic properties of two-dimensional
ordered alloys, consisting of two representative hosts (MnPS3 and NiPS3) of transition metal …

We investigate the altermagnetic properties of strongly-correlated transition metal oxides
considering the family of the quasi two-dimensional A 2 BO 4 and three-dimensional ABO 3 …

The Jahn-Teller distortion that can remove electronic degeneracies in partially occupied
states and results in systematic atomic displacements is a common underlying feature to …

We show that the t 2 g 2 perovskite LaVO 3, in its orthorhombic phase, is a rare case of a
system hosting an orbital-ordering Kugel'-Khomskii phase transition rather than being …

We study from first principles the magnetic, electronic, orbital and structural properties of the
LaMnO 3 doped with gallium replacing the Mn-site. The gallium doping reduces the Jahn …

We report ab initio density functional calculations of the structural and magnetic properties,
and the electronic structure of CrAs. To simulate the observed pressure-driven experimental …

We present the effects of spin-orbit coupling on the low-energy bands and Fermi surface of
the recently discovered pressure-induced superconductor CrAs. We apply the Löwdin down …

We analyze the evolution of the local magnetic moment of the newly discovered pressure-
induced superconductor CrAs, as a function of the applied pressure. Our theoretical method …

We apply a method that combines the tight-binding approximation and the Löwdin down-
folding procedure to evaluate the electronic band structure of the newly discovered pressure …