Related papers: Study of the volume and spin collapse in orthoferr…
Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O$_3$ perovskite, a major mineral phase in the Earth's lower mantle, has high-spin ferric iron ($S=5/2$) at both the dodecahedral…
Spin and charge susceptibilities and the 4f^n, 4f^{n-1}, and 4f^{n+1} configuration weights are calculated for compressed Ce (n=1), Pr (n=2), and Nd (n=3) metals using dynamical mean field theory combined with the local-density…
GdFe3(BO3)4 exhibits a structural phase transition at 156 K, antiferromagnetic order of the Fe3+ moments at 36 K followed by a spin reorientation phase transition at 9 K. The reorientation phase transition is studied through dielectric,…
The unconventional electronic ground state of Sr$_3$IrRuO$_7$ is explored via resonant x-ray scattering techniques and angle-resolved photoemission measurements. As the Ru content approaches $x=0.5$ in Sr$_3$(Ir$_{1-x}$Ru$_x$)$_2$O$_7$,…
The semi-metallic behavior of the perovskite iridate SrIrO3 shifts the end-member of the strongly spin-orbit (SO) coupled Ruddlesden-Popper series Srn+1IrnO3n+1 away from the Mott insulating regime and the half-filled pseudospin Jeff=1/2…
The interplay between magnetism and superconductivity in LaFeAsO_0.945F_0.055 was studied as a function of hydrostatic pressure up to p~2.4GPa by means of muon-spin rotation (\muSR) and magnetization measurements. The application of…
We present a study of the effect of very high pressure on the orthorhombic perovskite GdMnO3 by Raman spectroscopy and synchrotron x-ray diffraction up to 53.2 GPa. The experimental results yield a structural and insulator-to-metal phase…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…
Hexagonal LuFe2O4 is a promising charge-order (CO) driven multiferroic material with high charge and spin ordering temperatures. The coexisting charge and spin orders on Fe3+/Fe2+ sites result in novel magnetoelectric behaviors, but the…
La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…
The structural transition at about 1000 {\deg}C, from the hexagonal to the orthorhombic phase of LuFeO3, has been investigated in thin films of LuFeO3. Separation of the two structural phases of LuFeO3 occurs on a length scale of…
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co…
The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…
Controlling the optical properties of rare-earth ions in wide-bandgap semiconductors remains a major challenge in the development of next-generation photonic materials. Here, we show that external hydrostatic pressure modulates the…
We report a characterization of the high-pressure behavior of zinc-iodate, Zn(IO3)2. By the combination of x-ray diffraction, Raman spectroscopy, and first-principles calculations we have found evidence of two subtle isosymmetric structural…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
To coherently enhance inherent weak magnetic interactions in rare-earth orthoferrite SmFeO$_3$ as a functional material for spintronic applications, we simulate the dissipative spin dynamics that are linearly and quadratically coupled to…
We present measurements on Fe$_2$O$_3$ amorphization and melt under laser-driven shock compression up to 209(10) GPa via time-resolved in situ x-ray diffraction. At 122(3) GPa, a diffuse signal is observed indicating the presence of a…
The control of domains in ferroic devices lies at the heart of their potential for technological applications. Multiferroic materials offer another level of complexity as domains can be either or both of a ferroelectric and magnetic nature.…