Related papers: Study of the volume and spin collapse in orthoferr…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
High pressure X-ray diffraction measurements have been carried out on the intermetallic semiconductor FeGa$_3$ and the equation of state for FeGa$_3$ has been determined. First principles based DFT calculations within the GGA approximation…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
The pressure-dependent relation between Eu valence and lattice structure in model compound EuO is studied with synchrotron-based x-ray spectroscopic and diffraction techniques. Contrary to expectation, a 7% volume collapse at $\approx$ 45…
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. M\"ossbauer spectroscopy, X-ray diffraction and electrical…
YFeO$_3$ and LaFeO$_3$ are members of the rare-earth orthoferrites family with \textit{Pbnm} space group. Using inelastic neutron scattering, the low-energy spin excitations have been measured around magnetic Brillouin zone center.…
We report on the structural evolution, spin phonon interactions, and magnetoelastic effects in bulk LaFeO3 perovskite across its antiferromagnetic transition. We found that while the lattice constants exhibit slight deviations at the Neel…
We report calculations of the electronic structure of FeO in the LDA and LDA+U approximation with and without rhombohedral distortion. In both cases LDA renders an antiferromagnetic metal, and LDA+U opens a Hubbard gap. However, the…
In this paper we present a comprehensive study of magnetic dynamics in the rare-earth orthoferrite YbFeO$_3$ at temperatures below and above the spin-reorientation (SR) transition $T_{\mathrm{SR}}=7.6$ K, in magnetic fields applied along…
Double perovskite oxide materials have garnered tremendous interest due to their strong spin-lattice-charge coupling. Interesting in their own right, rare-earth-based DPOs have yet to be subjected to high-pressure studies. In this paper, we…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
We report a new tetragonal ground-state for perovskite-structured PbCrO3 from DFT+U calculations, and explain its anomalously large volume. The new structure is stabilized due to orbital ordering of Cr-d in the presence of a large…
Using the LDA+$\textit{U}_\text{sc}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously…
We report here the first equation of state measurements of Fe$_2$O$_3$ obtained with laser-driven shock compression. The data are in excellent agreement with previous dynamic and static compression measurements at low pressure, and extend…
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.…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
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 results of magnetic and spectral properties calculation for paramagnetic phase of ferropericlase (Fe$_{1/4}$Mg$_{3/4}$)O at ambient and high pressures are reported. Calculations were performed by combined Local Density Approximation +…
The effect of rare-earth ion size on the octahedral distortions in rare-earth chromites (RCrO3, R = Lu, Tb, Gd, Eu, Sm) crystallizing in the orthorhombic structure has been studied using Raman scattering and synchrotron powder x-ray…
Motivated by recent structural data questioning the adequacy of the charge order (CO)/disorder picture for the Verwey transition (at T=T_V) in magnetite, we re-investigate this issue within a new theoretical picture. Using the…