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Register a new userQuantifying uncertainties in crystal electric field Hamiltonian fits to neutron data
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Allen Scheie
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We systematically examine uncertainties from fitting rare earth single-ion crystal electric field (CEF) Hamiltonians to inelastic neutron scattering data. Using pyrochlore and delafossite structures as test cases, we find that uncertainty in CEF parameters can be large despite visually excellent fits. These results show Yb$^{3+}$ compounds have particularly large $g$-tensor uncertainty because of the few available peaks. In such cases, additional constraints are necessary for meaningful fits.
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Micro-Raman spectroscopy has been used to study lattice dynamics associated with the ferroelectric domains of a BiFeO$_3$ single crystal at low temperature. The phonon assignment shows a large frequency splitting between the transverse and longitudinal components of the A$_1$ phonon mode related to the Bi-O bonds in contrast with thin films where the splitting is negligible. Applying an external electric field induces frequency shifts of the low energy modes related to the Bi-O bonds. These softenings are due to a tensile stress via the piezoelectric effect. We give estimates of the phonon deformation potentials.
A method to calculate the crystal field parameters {it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian expressed in basis of Wannier functions is expanded in a series of spherical tensor operators. Wannier functions are obtained by transforming the Bloch functions calculated using the density functional theory based program. The results show that the crystal field is continuously decreasing as the number of $4f$ electrons increases and that the hybridization of $4f$ states with the states of oxygen ligands is important. Theory is confronted with experiment for Nd$^{3+}$ and Er$^{3+}$ ions in YAlO$_3$ and for Tb$^{3+}$ ion in TbAlO$_3$ and a fair agreement is found.
The magnetic structure of the nonmetallic metal FeCrAs, a compound with the characters of both metals and insulators, was examined as a function of temperature using single-crystal neutron diffraction. The magnetic propagation vector was found to be $mathit{k}$ = (1/3, 1/3, 0), and the magnetic reflections disppeared above $mathit{T_{N}}$ = 116(1) K. In the ground state, the Cr sublattice shows an in-plane spiral antiferromagnetic order. The moment sizes of the Cr ions were found to be small, due to strong magnetic frustration in the distorted Kagome lattice or the itinerant nature of the Cr magnetism, and vary between 0.8 and 1.4 $mu_{B}$ on different sites as expected for a spin-density-wave (SDW) type order. The upper limit of the moment on the Fe sublattice is estimated to be less than 0.1 $mu_{B}$. With increasing temperature up to 95 K, the Cr moments cant out of the $mathit{ab}$ plane gradually, with the in-plane components being suppressed and the out-of-plane components increasing in contrast. This spin-reorientation of Cr moments can explain the dip in the $mathit{c}$-direction magnetic susceptibility and the kink in the magnetic order parameter at $mathit{T_{O}}$ ~ 100 K, a second magnetic transition which was unexplained before. We have also discussed the similarity between FeCrAs and the model itinerant magnet Cr, which exhibits spin-flip transitions and SDW-type antiferromagnetism.
We use neutron scattering and bulk property measurements to determine the single-ion crystal-field Hamiltonians of delafossites $rm KErSe_2$ and $rm CsErSe_2$. These two systems contains planar equilateral triangular Er lattices arranged in two stacking variants: rhombohedral (for K) or hexagonal (Cs). Our analysis shows that regardless the stacking order both compound exhibit an easy-plane ground state doublet with large $J_z=1/2$ terms and the potential for significant quantum effects, making them candidates for quantum spin liquid or other exotic ground states.
Since the beginnings of the electronic age, a quest for ever faster and smaller switches has been initiated, since this element is ubiquitous and foundational in any electronic circuit to regulate the flow of current. Mott insulators are promising candidates to meet this need as they undergo extremely fast resistive switching under electric field. However the mechanism of this transition is still under debate. Our spatially-resolved {mu}-XRD imaging experiments carried out on the prototypal Mott insulator (V0.95Cr0.05)2O3 show that the resistive switching is associated with the creation of a conducting filamentary path consisting in an isostructural compressed phase without any chemical nor symmetry change. This clearly evidences that the resistive switching mechanism is inherited from the bandwidth-controlled Mott transition. This discovery might hence ease the development of a new branch of electronics dubbed Mottronics.
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