Jahn-Teller instability in C6H6+ and C6H6- revisited

The benzene cation (C6H6+) has a doublet (e_{1g}) ground state in hexagonal ring (D_{6h}) geometry. Therefore a Jahn-Teller (JT) distortion will lower the energy. The present theoretical study yields a model Huckel-type Hamiltonian that includes the JT coupling of the e_{1g} electronic ground state with the two e_{2g} vibrational modes: in-plane ring-bending and C-C bond-stretching. We obtain the JT couplings from density functional theory (DFT), which gives a JT energy lowering of 970 cm^{-1} in agreement with previous quantum chemistry calculations. We find a non-adiabatic solution for vibrational spectra and predict frequencies shifts of both the benzene cation and anion, and give a reinterpretation of the available experimental data.Comment: 6 pages, 3 figure

Self-trapped Exciton and Franck-Condon Spectra Predicted in LaMnO3_3

Because the ground state has cooperative Jahn-Teller order, electronic excitations in LaMnO$_3$ are predicted to self-trap by local rearrangement of the lattice. The optical spectrum should show a Franck-Condon series, that is, a Gaussian envelope of vibrational sidebands. Existing data are reinterpreted in this way. The Raman spectrum is predicted to have strong multiphonon features.Comment: 5 pages with two embedded postscript figure

Franck-Condon-Broadened Angle-Resolved Photoemission Spectra Predicted in LaMnO3

The sudden photohole of least energy created in the photoemission process is a vibrationally excited state of a small polaron. Therefore the photoemission spectrum in LaMnO3 is predicted to have multiple Franck-Condon vibrational sidebands. This generates an intrinsic line broadening approximately 0.5 eV. The photoemission spectral function has two peaks whose central energies disperse with band width approximately 1.2 eV. Signatures of these phenomena are predicted to appear in angle-resolved photoemission spectra.Comment: Revtex file 4 pages and 3 figure

Direct observation of multivalent states and charge transfer in Ce-doped yttrium iron garnet thin films

Due to their large magneto-optic responses, rare-earth-doped yttrium iron garnets, Y3Fe5O12 (YIG), are highly regarded for their potential in photonics and magnonics. Here, we consider the case of Ce-doped YIG (Ce-YIG) thin films, in which substitutional Ce3+ ions are magnetic because of their 4f1 ground state. In order to elucidate the impact of Ce substitution on the magnetization of YIG, we have carried out soft x-ray spectroscopy measurements on Ce-YIG films. In particular, we have used the element specificity of x-ray magnetic circular dichroism to extract the individual magnetization curves linked to Ce and Fe ions. Our results show that Ce doping triggers a selective charge transfer from Ce to the Fe tetrahedral sites in the YIG structure. This, in turn, causes a disruption of the electronic and magnetic properties of the parent compound, reducing the exchange coupling between the Ce and Fe magnetic moments and causing atypical magnetic behavior. Our work is relevant for understanding magnetism in rare-earth-doped YIG and, eventually, may enable a quantitative evaluation of the magneto-optical properties of rare-earth incorporation into YIG

Surface states and Rashba-type spin polarization in antiferromagnetic MnBi2_2Te4_4

The layered van der Waals antiferromagnet MnBi$_2$Te$_4$ has been predicted to combine the band ordering of archetypical topological insulators such as Bi$_2$Te$_3$ with the magnetism of Mn, making this material a viable candidate for the realization of various magnetic topological states. We have systematically investigated the surface electronic structure of MnBi$_2$Te$_4$(0001) single crystals by use of spin- and angle-resolved photoelectron spectroscopy experiments. In line with theoretical predictions, the results reveal a surface state in the bulk band gap and they provide evidence for the influence of exchange interaction and spin-orbit coupling on the surface electronic structure.Comment: Revised versio

Multi-phonon Resonant Raman Scattering Predicted in LaMnO3 from the Franck-Condon Process via Self-Trapped Excitons

Resonant behavior of the Raman process is predicted when the laser frequency is close to the orbital excitation energy of LaMnO3 at 2 eV. The incident photon creates a vibrationally excited self-trapped ``orbiton'' state from the orbitally-ordered Jahn-Teller (JT) ground state. Trapping occurs by local oxygen rearrangement. Then the Franck-Condon mechanism activates multiphonon Raman scattering. The amplitude of the $n$-phonon process is first order in the electron-phonon coupling $g$. The resonance occurs {\it via} a dipole forbidden $d$ to $d$ transition. We previously suggested that this transition (also seen in optical reflectivity) becomes allowed because of asymmetric oxygen fluctuations. Here we calculate the magnitude of the corresponding matrix element using local spin-density functional theory. This calculation agrees to better than a factor of two with our previous value extracted from experiment. This allows us to calculate the absolute value of the Raman tensor for multiphonon scattering. Observation of this effect would be a direct confirmation of the importance of the JT electron-phonon term and the presence of self-trapped orbital excitons, or ``orbitons''.Comment: 8 pages and 3 embedded figures. The earlier short version is now replaced by a more complete paper with a slightly different title. This version includes a caculation by density-functional theory of the dipole matrix element for exciting the self-trapped orbital exciton which activates the multiphonon Raman signal

Strontium hexaferrite platelets: a comprehensive soft X-ray absorption and Mössbauer spectroscopy study

Platelets of strontium hexaferrite (SrFe12O19, SFO), up to several micrometers in width, and tens of nanometers thick have been synthesized by a hydrothermal method. They have been studied by a combination of structural and magnetic techniques, with emphasis on Mössbauer spectroscopy and X-ray absorption based-measurements including spectroscopy and microscopy on the iron-L edges and the oxygen-K edge, allowing us to establish the differences and similarities between our synthesized nanostructures and commercial powders. The Mössbauer spectra reveal a greater contribution of iron tetrahedral sites in platelets in comparison to pure bulk material. For reference, high-resolution absorption and dichroic spectra have also been measured both from the platelets and from pure bulk material. The O-K edge has been reproduced by density functional theory calculations. Out-of-plane domains were observed with 180° domain walls less than 20 nm width, in good agreement with micromagnetic simulationsThis work is supported by the Spanish Ministry of Economy and Competitiveness through Projects MAT2015-64110-C2-1-P, MAT2015-64110-C2-2-P, MAT2015-66888-C3-1-R and by the European Commission through Project H2020 No. 720853 (Amphibian). These experiments were performed at the CIRCE, MISTRAL and BOREAS beamlines of the ALBA Synchrotron Light Facility. G.D.S. acknowledges the European Youth Employement Initiative and the Autonomous Community of Madrid for a one-year fellowship. Slovenian Research Agency is acknowledged for funding the research program Ceramics and complementary materials for advanced engineering and biomedical applications (P2-0087), CEMM, JSI for the use of TE

Strontium hexaferrite platelets: a comprehensive soft X-ray absorption and Mössbauer spectroscopy study

IBERMÖSS-2019, Bilbao, 30-31 may 2019. --https://www.ehu.eus/es/web/ibermossmeetingStrontium ferrite (SFO, SrFe12O19) is a ferrite employed for permanent magnets due to its high magnetocrystalline anisotropy. Since its discovery in the mid-20th century, this hexagonal ferrite has become an increasingly important material both commercially and technologically, finding a variety of uses and applications. Its structure can be considered a sequence of alternating spinel (S) and rocksalt (R) blocks. All the iron cations are in the Fe3+ oxidation state and it has a ferrimagnetic configuration with five different cationic environments for the iron (three octahedral sites, a tetraedrical site and a bipiramidal site)[1,2]. We have studied the properties of SrFe 12O19 in the shape of platelets, up to several micrometers in width, and tens of nanometers thick, synthesized by a hydrothermal method. We have characterized the structural and magnetic properties of these platelets by Mössbauer spectroscopy, x-ray transmission microscopy (TMX), transmission electron microscopy (TEM), x-ray diffraction (XRD), vibrating-sample magnetometry (VSM), x-ray absorption spectroscopy (XAS), x-ray circular magnetic dichroism (XMCD) and photoemission electron microscopy (PEEM). To the best of our knowledge this is the first time that the x-ray absorption spectra at the Fe L 2,3 edges of this material in its pure form have been reported. The Mössbauer results recorded from these platelets both in the electron detection and transmission modes have helped to understand the iron magnetic moments determined by XMCD (Fig.1). The experimental results have been complemented with multiplet calculations aimed at reproducing the observed XAS and XMCD spectra at the Fe L 2,3 absorption edge, and by density functional theory (DFT) calculations to reproduce the oxygen K- absorption edge. Finally the domain pattern measured in remanence is in good agreement with micromagnetic simulations [3]

First spectroscopic imaging observations of the sun at low radio frequencies with the Murchison Widefield Array Prototype

We present the first spectroscopic images of solar radio transients from the prototype for the Murchison Widefield Array, observed on 2010 March 27. Our observations span the instantaneous frequency band 170.9- 201.6 MHz. Though our observing period is characterized as a period of "low" to "medium" activity, one broadband emission feature and numerous short-lived, narrowband, non-thermal emission features are evident. Our data represent a significant advance in low radio frequency solar imaging, enabling us to follow the spatial, spectral, and temporal evolution of events simultaneously and in unprecedented detail. The rich variety of features seen here reaffirms the coronal diagnostic capability of low radio frequency emission and provides an early glimpse of the nature of radio observations that will become available as the next generation of low-frequency radio interferometers come online over the next few years

Graphene-based synthetic antiferromagnets and ferrimagnets

Antiferromagnetic spintronics may pave the way to innovative information storage devices with perpendicular coupling, however experimental demonstrations are still sparse. Here, the authors demonstrate a graphene-mediated perpendicular antiferromagnetic coupling between Fe and Co layers in a Fe/graphene/Co sandwich structure