We present a study of the paramagnetic metallic and insulating phases of vanadium sesquioxide
by means of the N th order muffin-tin orbital implementation of density functional theory …

In the present Rapid Communication, we explore superconductivity in Nd Ni O 2 and La Ni
O 2 employing a first-principles derived low-energy model Hamiltonian, consisting of two …

The natural mineral azurite Cu 3 (CO 3) 2 (OH) 2 is a frustrated magnet displaying unusual
and controversially discussed magnetic behavior. Motivated by the lack of a unified …

The quest for Kitaev quantum spin liquids has led to great interest in honeycomb quantum
magnets with strong spin-orbit coupling. It has been recently proposed that even Mott …

By calculation and analysis of the bare conduction bands in a large number of hole-doped
high-temperature superconductors, we have identified the range of the intralayer hopping as …

We analyze the electronic structure of group III-V semiconductors obtained within full
potential linearized augmented plane wave (FP-LAPW) method and arrive at a realistic and …

We have analyzed the unusual electronic structure of Sr 2 FeMoO 6 combining ab initio and
model Hamiltonian approaches. Our results indicate that there are strong enhancements of …

We have derived orbital basis sets from scattering theory. They are expressed as polynomial
approximations to the energy dependence of a set of partial waves, in quantized form. The …

With the aim of manipulating the mechanical properties of the recently discussed two-dimensional
material MXene, we investigate the effect of alloying. We consider substitutional …

Double perovskites, which can host two different transition metal cations at the B-sites of its
perovskite derived structure, provide the possibility to explore the interplay of localized 3d …