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Register a new userSite-selective magnetic moment collapse in compressed Fe5O6
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Iron oxide is one of the most important components in Earths mantle. Recent discovery of the stable presence of Fe5O6 at Earths mantle environment stimulates significant interests in the understanding of this new category of iron oxides. In this paper, we report the electronic structure and magnetic properties of Fe5O6 calculated by the density functional theory plus dynamic mean field theory (DFT+DMFT) approach. Our calculations indicate that Fe5O6 is a conductor at the ambient pressure with dominant Fe-3d density of states at the Fermi level. The magnetic moments of iron atoms at three non-equivalent crystallographic sites in Fe5O6 collapse at significantly different rate under pressure. Such site-selective collapse of magnetic moments originates from the shifting of energy levels and the consequent charge transfer among the Fe-3d orbits when Fe5O6 is being compressed. Our simulations suggest that there could be high conductivity and volume contraction in Fe5O6 at high pressure, which may induce anomalous features in seismic velocity, energy exchange, and mass distribution at the deep interior of Earth.
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We report a pressure-induced phase transition in the frustrated kagome material jarosite at ~45 GPa, which leads to the disappearance of magnetic order. Using a suite of experimental techniques, we characterize the structural, electronic, and magnetic changes in jarosite through this phase transition. Synchrotron powder X-ray diffraction and Fourier transform infrared spectroscopy experiments, analyzed in aggregate with the results from density functional theory calculations, indicate that the material changes from a R-3m structure to a structure with a R-3c space group. The resulting phase features a rare twisted kagome lattice in which the integrity of the equilateral Fe3+ triangles persists. Based on symmetry arguments we hypothesize that the resulting structural changes alter the magnetic interactions to favor a possible quantum paramagnetic phase at high pressure.
The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investigate theoretically the behaviour of the magnetic moments of iron and cobalt in their B2-ordered alloy. The results based on local spin density approximation (LSDA) for the density functional theory (DFT) suggest that the Co magnetic moment strongly depends on the directions of the surrounding magnetic moments, which usually indicates the Stoner-type mechanism of magnetism. This is consistent with the disordered local moment (DLM) picture of the paramagnetic state, where the magnetic moment of cobalt gets substantially suppressed. We argue that this is due to the lack of strong on-site electron correlations, which we take into account by employing a combination of DFT and dynamical mean-field theory (DMFT). Within LDA+DMFT, we find a substantial quasiparticle mass renormalization and a non Fermi-liquid behaviour of Fe-$3d$ orbitals. The resulting spectral functions are in very good agreement with measured spin-resolved photoemission spectra. Our results suggest that local correlations play an essential role in stabilizing a robust local moment on Co in the absence of magnetic order at high temperatures.
Titanium disulfide TiS$_2$, which is a member of the layered transition-metal dichalcogenides with the 1T-CdI$_2$-type crystal structure, is known to exhibit a wide variety of magnetism through intercalating various kinds of transition-metal atoms of different concentrations. Among them, Fe-intercalated titanium disulfide Fe$_x$TiS$_2$ is known to be ferromagnetic with strong perpendicular magnetic anisotropy (PMA) and large coercive fields ($H_text{c}$). In order to study the microscopic origin of the magnetism of this compound, we have performed X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) measurements on single crystals of heavily intercalated Fe$_x$TiS$_2$ ($xsim0.5$). The grown single crystals showed a strong PMA with a large $H_text{c}$ of $mu_0H_text{c} simeq 1.0 text{T}$. XAS and XMCD spectra showed that Fe is fully in the valence states of 2+ and that Ti is in an itinerant electronic state, indicating electron transfer from the intercalated Fe atoms to the host TiS$_2$ bands. The Fe$^{2+}$ ions were shown to have a large orbital magnetic moment of $simeq 0.59 mu_text{B}text{/Fe}$, to which, combined with the spin-orbit interaction and the trigonal crystal field, we attribute the strong magnetic anisotropy of Fe$_x$TiS$_2$.
The ferromagnetic (FM) nature of Nd2Fe14B has been investigated with muon spin rotation and relaxation ({mu}^+SR) measurements on an aligned, sintered plate-shaped sample. A clear muon spin precession frequency (f_{FM}) corresponding to the static internal FM field at the muon site showed an order parameter-like temperature dependence and disappeared above around 582 K (~T_C). This indicated that the implanted muons are static in the Nd2Fe14B lattice even at temperatures above around 600 K. Using the predicted muon site and local spin densities predicted by DFT calculations, the ordered Nd moment (M_{Nd}) was estimated to be 3.31 {mu}_B at 5 K, when both M_{Fe} and M_{Nd} are parallel to the c-axis and M_{Fe} = 2.1 {mu}_B. Furthermore, M_R in R2Fe14B with R = Y, Ce, Pr, Sm, Gd, Tb, Dy, Ho, Er, and Tm was estimated from f_{mu} values reported in earlier {mu}+SR work, using the FM structure proposed by neutron scattering and the same muon site and local spin density as in Nd2Fe14B. Such estimations yielded M_R values consistent with those obtained by the other methods.
The electric-field control of $d$-electron magnetism in multiferroic transition metal oxides is attracting widespread interest for the underlying fundamental physics and for next generation spintronic devices. Here, we report an extensive study of the $3d$ magnetism in magnetoelectric Ga$_{0.6}$Fe$_{1.4}$O$_3$ (GFO) epitaxial films by polarization dependent x-ray absorption spectroscopy. We found a non-zero integral of the x-ray magnetic circular dichroism, with a sign depending upon the relative orientation between the external magnetic field and the crystallographic axes. %By reliably enlarging the limit of the spin and orbital sum rules, which usually holds for materials where the magnetic ions exhibit a unique crystal field symmetry This finding translates in a sign-reversal between the average Fe magnetic orbital and spin moments. Large Fe-displacements, among some of the octahedral sites, lower the symmetry of the system producing anisotropic paths for the Fe-O bondings giving rise to a large orbital-lattice interaction akin to a preferential crystallographic direction for the magnetic orbital moment. The latter may lead to a partial re-orientation of the magnetic orbital moment under an external magnetic field that, combined to the ferrimagnetic nature of the GFO, can qualitatively explain the observed sign-reversal of the XMCD integral. The results suggest that a control over the local symmetry of the oxygen octahedra in transition metal oxides can offer a suitable leverage over the manipulation of the effective orbital and spin moments in magnetoelectric systems.
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