Related papers: Probing electronic transitions and defect-induced …

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…

The electronic structures of UX$_3$ (X=Al, Ga, and In) were studied by photoelectron spectroscopy to understand the relationship between their electronic structures and magnetic properties. The band structures and Fermi surfaces of UAl$_3$…

Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…

Ion transport properties in metal-halide perovskite still constitute a subject of intense research because of the evident connection between mobile defects and device performance and operation degradation. In the specific case of X-ray…

Dielectric response and conduction mechanism were investigated for a multiferroic BiFe$_{0.95}$Mn$_{0.05}$O$_3$ epitaxial thin film. A contribution from a thermally activated interface (0.37 eV) and the bulk of the film on the dielectric…

Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…

Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…

CH3NH3PbI3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approximation - namely density functional theory including…

Materials with tunable charge and lattice degrees of freedom provide excellent platforms for investigating multiple phases that can be controlled via external stimuli. We show how the charge-ordered ferroelectric oxide Ag$_2$BiO$_3$, which…

We present resonant x-ray emission spectroscopic (RXES) data from the uranium intermetallics UPd$_3$, USb, USn$_3$ and URu$_2$Si$_2$, at the U $M_{4,5}$ edges and compare the data to those from the well-localized $5f^2$ semiconductor…

The cubic double perovskites A2ZnWO6 (A = Ba, Sr and Ca) are studied to understand the effect of A cation site, using the density functional theory (DFT) based full potential augmented plane wave method (FP-LAPW) with GGA and mBJ exchange…

We report on the lattice evolution of BiFeO3 as function of temperature using far infrared emissivity, reflectivity, and X-ray absorption local structure. A power law fit to the lowest frequency soft phonon in the magnetic ordered phase…

We propose new models to describe the imaginary part of the electrical permittivity of dielectric and semiconductor materials in the fundamental absorption region. We work out our procedure based on the well-known structure of the…

The dependencies on strain and oxygen vacancies of the ferroelectric polarization and the weak ferromagnetic magnetization in the multiferroic material bismuth ferrite, BiFeO_3, are investigated using first principles density functional…

Using local density approximation plus dynamical mean-field theory (LDA+DMFT), we have computed the valence band photoelectron spectra of highly popular multiferroic BiFeO$_{3}$. Within DMFT, the local impurity problem is tackled by exact…

The electronic, magnetic and optical properties of the double perovskite Sr$_2$CoIrO$_6$ (SCIO) under biaxial strain are explored in the framework of density functional theory (DFT) including a Hubbard $U$ term and spin-orbit coupling (SOC)…

The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the drastically different electronic structures…

Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function…

The structure of BaMg1/3Ta2/3O3 (BMT) has been studied using X-ray scattering. The phonons have been measured and the results are similar to those of other materials with the perovskite structure such as PbMg1/3Nb2/3O3 (PMN). The acoustic…