Related papers: Electronic correlations and crystal structure dist…

Oxygen-scavenging at oxide heterointerfaces has emerged as a powerful route for stabilizing metastable phases that exhibit interesting phenomena, including high-mobility two-dimensional electron gases and high T$_{c}$ superconductivity. We…

The crystal structure of Ba4NbRu3O12 is based on triangular planes of elongated Ru3O12 trimers oriented perpendicular to the plane. We report that it is semiconducting, that its Weiss temperature and effective magnetic moment are -155 K and…

Radiation-induced crystal lattice damage and its recovery in wide bandgap oxides, in particular beta-gallium oxide (beta-Ga2O3), is a complex process. This paper presents the first study on the process of the defects accumulation in…

Ion irradiation is a powerful tool to tune properties of semiconductors and, in particular, of gallium oxide (Ga2O3) which is a promising ultra-wide bandgap semiconductor exhibiting phase instability for high enough strain/disorder levels.…

Effects of the structural distortion associated with the $\rm OsO_6$ octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the $5d^3$ compound NaOsO$_3$ are investigated using the density…

Static electrical and magnetic properties of single crystal BaVS_3 were measured over the structural (T_S=240K), metal-insulator (T_MI=69K), and suspected orbital ordering (T_X=30K) transitions. The resistivity is almost isotropic both in…

An atomic and electronic structure of the bulk and thin-film morphologies of ZnO were modified using pulsed Bi-ion implantation (1x1017 cm-2 fluence, 70 min exposure under Bi-ion beam, EBi+ = 30 keV, pulsed ion-current density of not more…

Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…

We have investigated the electronic structure of Ba4Ir3O10 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…

The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in…

We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…

The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…

The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ at pressures above 14 GPa has spurred extensive research efforts. Yet, fundamental aspects of the superconducting phase, including the possibility of a filamentary…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

$BaCuSi_2O_6$ is a quasi-two dimensional spin dimer system and a model material for studying Bose-Einstein condensation (BEC) of magnons in high magnetic fields. The new $Ba_{1-x}Sr_xCuSi_2O_6$ mixed system, which can be grown with x < 0.3,…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…