Related papers: KCrF_3: Electronic Structure, Magnetic and Orbital…
Alpha-Fe2O3 and alpha-Cr2O3 has been mechanical alloyed to prepare Fe1-xCrxO3 oxides for x = 0.2-0.8. Synchrotron X-ray diffraction and Raman spectra have shown inhomogeneous structure of {\alpha}-Fe2O3 and {\alpha}-Cr2O3 phases in…
K$_2$ReCl$_6$ belongs to the antifluorite family and exhibits a sequence of structural transitions above the onset of magnetic order at $T_N$ = 12 K. Because of its 5d3 electronic configuration in an octahedral coordination, the ground…
The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…
We report on optical measurements of the 1D Heisenberg antiferromagnet KCuF3. The crystal-field excitations of the Cu2+ ions have been observed and their temperature dependence can be understood in terms of magnetic and exchange-induced…
Structural, magnetic, electrical transport, and heat capacity data are reported for single crystals of TlFe1.6Se2. This compound crystallizes in a tetragonal structure similar to the ThCr2Si2 structure, but with vacancies in the Fe layer.…
In the class of materials called spin liquids, a magnetically ordered state cannot be attained even at milliKelvin temperatures because of conflicting constraints on each spin (for e.g. from geometric or exchange frustration). The resulting…
We present a comprehensive magnetic and structural phase diagram for $\mathrm{Y_{1-x}Lu_xBaCo_4O_7}$, established through neutron diffraction and magnetization measurements. Our results outline the evolution of various nuclear structures,…
We present measurements of the magnetic susceptibility and of the thermal expansion of a LaCoO$_3$ single crystal. Both quantities show a strongly anomalous temperature dependence. Our data are consistently described in terms of a…
Combining infrared reflectivity, transport, susceptibility and several diffraction techniques, we find compelling evidence that CaCrO3 is a rare case of a metallic and antiferromagnetic transition-metal oxide with a three-dimensional…
We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hund's coupling is responsible for…
KAgF$_3$ is a quasi one-dimensional quantum antiferromagnet hosting a series of intriguing structural and magnetic transitions. Here we use powder neutron diffraction, $\mu$SR spectroscopy, and Density Functional Theory calculations to…
In twisted two-dimensional (2D) magnets, the stacking dependence of the magnetic exchange interaction can lead to regions of ferromagnetic and antiferromagnetic interlayer order, separated by non-collinear, skyrmion-like spin textures.…
The electronic structures of the metallic and insulating phases of the alloy series Ca(2-x)Sr(x)RuO4 (0 <= x <= 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate…
We have performed an extensive study of single-crystals of the magneto-electric NdFe$_3$($^{11}$BO$_3$)$_4$ by means of a combination of single-crystal neutron diffraction and spherical neutron polarimetry. Our investigation did not detect…
Transition metal oxides exhibit various competing phases and exotic phenomena depending on how their reaction to the rich degeneracy of the $d$-orbital. Large spin-orbit coupling (SOC) reduces this degeneracy in a unique way by providing a…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
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…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
Neutron diffraction and nuclear quadrupole resonance (NQR) measurements were employed to investigate magnetic order in the non-ferroelectric phase preceding the low-temperature multiferroic state in FeTe2O5Br. Refnement of the neutron…
Cluster multipole orderings composed of atomic high-rank multipole moments are theoretically investigated with a 5$d$-electron compound Ca$_5$Ir$_3$O$_{12}$ in mind. Ca$_5$Ir$_3$O$_{12}$ exhibits two hidden orders: One is an…