Related papers: Enhanced charge ordering transition in doped CaFeO…

Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…

Room temperature dielectric and magnetic properties of BiFeO$_3$ samples, co-doped with magnetic Gd and non-magnetic Ti in place of Bi and Fe, respectively, were reported. The nominal compositions of…

LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this…

In present study, the magnetic structure and spin reorientation of mixed doped orthoferrite Nd$_{0.5}$Dy$_{0.5}$FeO$_3$ have been investigated. Similar to both parent compounds (NdFeO$_3$ and DyFeO$_3$), the magnetic structure of Fe$^{3+}$…

We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…

We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of…

The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP$^+$ provides a valuable test of density functionals, in…

Fe$_{1+y}$Te with $y \lesssim 0.05$ exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, $d\rho/dT > 0$. Here, we study samples…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…

Double perovskite, (Sr1-xNdx)2FeMoO6, was doped with electrons through partial substitution of divalent Sr by trivalent Nd (0 < x < 0.2). The Fe valence and the degree of B-site order were probed by 57Fe Mossbauer spectroscopy. Replacing Sr…

Experimental and theoretical studies of unusual polar, dielectric and magnetic properties of room temperature multiferroics, such as perovskites Pb(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (PFN) and Pb(Fe$_{1/2}$Ta$_{1/2}$)O$_3$ (PFT), are very…

The addition of electron donors to the vacant A site of defect-perovskite structure tungsten trioxide causes a series of structural and chemical phase transitions; for instance, in the well-known case of the sodium tungsten bronzes…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

A novel nanocomposite system has been prepared by dispersing multiferroic bismuth ferrite nanoparticles (BiFeO$_3$) in a bent-core nematic liquid crystal (8-F-OH) that exhibits cybotactic clusters. Transition temperature, optical textures,…

First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…

The effects of Fe dopants in (Li$_{0.8}$Fe$_{0.2}$OH)FeSe on the electronic band structure are investigated by band unfolding ($k$-projection) technique based on first-principles supercell calculations. Doping 20\% Fe into the LiOH layers…

Oxidizing Fe-doped BaTiO$_3$ is commonly expected to convert substitutional Fe$^{3+}$ acceptors into formal Fe$^{4+}$ centers. Yet, the experimentally accessible picture based on electron-paramagnetic resonance (EPR) is dominated by…

The magnetic ordering of La$_{1/3}$Sr$_{2/3}$FeO$_3$ perovskite has been studied by neutron powder diffraction and $^{57}$Fe M\"ossbauer spectroscopy down to 2 K. From symmetry analysis, a chiral helical model and a collinear model are…