Related papers: Study of the volume and spin collapse in orthoferr…
Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral…
Using density functional theory within the LSDA + U method, we investigate the effect of strain on the spin state and magnetic ordering in perovskite lanthanum cobaltite, LaCoO3. We show that, while strain-induced changes in lattice…
The link between the metamagnetic transition and novel spin-triplet superconductivity of UTe$_2$ was discussed thermodynamically through magnetostriction measurements in a pulsed-magnetic field. We revealed a discontinuous magnetostriction…
We present a detailed theoretical study of the electronic, magnetic, and structural properties of magnesiow\"ustite Fe$_{1-x}$Mg$_x$O with $x$ in the range between 0$-$0.875 using a fully charge self-consistent implementation of the density…
La$_3$Ni$_2$O$_7$ exists in two polymorphs: an unconventional structure with alternating layers of single- and triple-layered nickel-oxygen octahedra, and a classical double-layered Ruddlesden-Popper phase. In this study, we report the…
Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…
We investigate the crystal structure of YTiO3 at high pressures up to 30 GPa by synchrotron x-ray powder diffraction (T = 295 K). The variation of the Ti--O bond lengths with pressure evidences a distinct change in the distortion of the…
The charge density wave transition is investigated in the bi-layer family of rare earth tritelluride RTe_3 compounds (R = Sm, Gd, Tb, Dy, Ho, Er, Tm) via high resolution x-ray diffraction and electrical resistivity. The transition…
We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…
The orbital, lattice, and spin ordering phenomena in KCuF3 are investigated by means of LDA+U calculations, based on ab-initio pseudopotentials.We examine the Cu-3d orbital ordering and the associated Jahn-Teller distortion in several…
Typical density-functional theory calculations that wrongly predict undoped cuprates to be metallic also predict Cu-O half- and full-breathing phonon energies that are significantly softer than observed, presumably because of weak on-site…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
The probability density function (PDF) and cumulative density function (CDF) of bulk BiFeO3, nanostructured BiFeO$_3$, and thick film of BiFeO$_{2.85}$ were studied in detail based on their experimental absorption data. The goal of this…
Orthoferrites are a class of magnetic materials with a magnetic ordering temperature above 600 K, predominant G-type antiferromagnetic ordering of the Fe-spin system and, depending on the rare-earth ion, a spin reorientation of the Fe spin…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
The magnetic structures and the magnetic phase transitions in the Mn-doped orthoferrite TbFeO$_3$ studied using neutron powder diffraction are reported. Magnetic phase transitions are identified at $T^\mathrm{Fe/Mn}_N \approx$ 295~K where a…
We report inelastic neutron scattering measurements over 7-1251 K in CaMnO3 covering various phase transitions, and over 6-150 K in PrMnO3 covering the magnetic transition. The excitations around 20 meV in CaMnO3 and at 17 meV in PrMnO3 are…
Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based…
Low-temperature thermal conductivity (\kappa), as well as magnetization (M) and electric polarization (P), of multiferroic orthoferrite DyFeO_3 single crystals are studied with H \parallel c. When the crystal is cooled in zero field, M, P,…