Orbital excitations of transition-metal oxides in optical spectroscopy

We have investigated orbital excitations in LaMnO3, RTiO3 (R = La,Sm,Y) and TiOX (X = Cl,Br) by optical spectroscopy. Peaks in Raman data of LaMnO3 have been interpreted in the literature as first experimental evidence of novel orbital excitations with a significant dispersion. In the optical conductivity we observe peaks at the same energies as the peaks in the Raman data. This is in contradiction to the fact that the observation of orbital excitations in the optical conductivity requires the excitation of an additional phonon in order to break the dipole selection rule. Thus orbital excitations should be shifted by the phonon energy which typically amounts to 50-80 meV. Therefore we attribute the peaks to two-phonon processes. Further we observe a shoulder at the onset of the first electronic excitation. By comparison with the results of a cluster calculation it is attributed to a local crystal-field excitation. From this we conclude that the coupling to the lattice is the dominant mechanism that lifts the degeneracy of the eg orbitals in LaMnO3. In RTiO3 (R = La,Sm,Y) the role of the orbital degree of freedom is discussed controversially in the literature. For LaTiO3 a novel orbital ground state of strong orbital fluctuations has been proposed. On the other hand a sizeable distortion of the cubic symmetry has been observed. This distortion suggests an orbitally ordered ground state. We have determined the optical conductivity of RTiO3 (R = La, Sm, Y) from reflectance and transmittance data. We found a broad peak at about 0.3 eV in all three compounds. The peak energies as well as the line shape are in good agreement with a crystal-field scenario. For such a large intra-t2g splitting a significant role of fluctuations can be ruled out. However, a back door has been opened up for the orbital-liquid picture by assuming that the large observed energy actually corresponds to a two-orbiton process. The fact that only one peak is observed and that its line shape is not very characteristic makes it impossible to draw a final conclusion for the ground state of LaTiO3. In YTiO3 orbital order has been observed experimentally. But the role of orbital fluctuations is still under discussion. This compound shows a significant polarization dependence. This observation is in agreement with the crystal-field scenario. However, in an orbital-liquid scenario the pure orbital excitation is predicted to be isotropic since in this scenario cubic symmetry persists. In the light of our results on YTiO3 the dominant role of orbital order in this compound becomes apparent. This definitely favors the description of YTiO3 within the crystal-field scenario. The bilayer system TiOX (X = Cl,Br) forms a quasi-1D spin system because of the orbital occupation. The magnetic susceptibility is well described in terms of a S = 1/2 Heisenberg chain at high temperatures. Below a temperature Tc1 the susceptibility vanishes which has been attributed in the literature to a spin-Peierls transition. An additional kink at Tc2 > Tc1 has been discussed in connection with orbital fluctuations. In the transmittance data we observe absorption features below the band gap. These features have been assigned to orbital excitations. The data are described very well by a cluster calculation, which yields a t2g splitting of 0.65 eV. This assignment is corroborated by ESR data which give a g-factor of approximately 2. For a splitting of 0.65 eV within the t2g orbitals orbital fluctuations can be neglected. We have shown that the bilayer geometry is responsible for the unconventional second phase transition. Frustrated interchain coupling leads to a second-order phase transition to an incommensurate spin-Peierls phase below Tc2. At Tc1 the fully dimerized spin-Peierls phase locks in by a first-order phase transition. Experimental evidence for this scenario is found in the phonon spectra where changes are observed at Tc1 and Tc2. This indicates that the lattice is involved in both transitions. Moreover, in the intermediate phase phonon modes are observed which are absent in the low- and the high-temperature phase. This indicates a lower symmetry, as expected for the incommensurate phase

Europium Underneath Graphene on Ir(111): Intercalation Mechanism, Magnetism, and Band Structure

The intercalation of Eu underneath Gr on Ir(111) is comprehensively investigated by microscopic, magnetic, and spectroscopic measurements, as well as by density functional theory. Depending on the coverage, the intercalated Eu atoms form either a $(2 \times 2)$ or a $(\sqrt{3} \times \sqrt{3})$R$30^{\circ}$ superstructure with respect to Gr. We investigate the mechanisms of Eu penetration through a nominally closed Gr sheet and measure the electronic structures and magnetic properties of the two intercalation systems. Their electronic structures are rather similar. Compared to Gr on Ir(111), the Gr bands in both systems are essentially rigidly shifted to larger binding energies resulting in n-doping. The hybridization of the Ir surface state $S_1$ with Gr states is lifted, and the moire superperiodic potential is strongly reduced. In contrast, the magnetic behavior of the two intercalation systems differs substantially as found by X-ray magnetic circular dichroism. The $(2 \times 2)$ Eu structure displays plain paramagnetic behavior, whereas for the $(\sqrt{3} \times \sqrt{3})$R$30^{\circ}$ structure the large zero-field susceptibility indicates ferromagnetic coupling, despite the absence of hysteresis at 10 K. For the latter structure, a considerable easy-plane magnetic anisotropy is observed and interpreted as shape anisotropy.Comment: 18 pages with 14 figures, including Supplemental Materia

Simulation of the future sea level contribution of Greenland with a new glacial system model

We introduce the coupled model of the Green- land glacial system IGLOO 1.0, including the polythermal ice sheet model SICOPOLIS (version 3.3) with hybrid dy- namics, the model of basal hydrology HYDRO and a param- eterization of submarine melt for marine-terminated outlet glaciers. The aim of this glacial system model is to gain a better understanding of the processes important for the future contribution of the Greenland ice sheet to sea level rise under future climate change scenarios. The ice sheet is initialized via a relaxation towards observed surface elevation, impos- ing the palaeo-surface temperature over the last glacial cycle. As a present-day reference, we use the 1961–1990 standard climatology derived from simulations of the regional atmo- sphere model MAR with ERA reanalysis boundary condi- tions. For the palaeo-part of the spin-up, we add the temper- ature anomaly derived from the GRIP ice core to the years 1961–1990 average surface temperature field. For our pro- jections, we apply surface temperature and surface mass bal- ance anomalies derived from RCP 4.5 and RCP 8.5 scenar- ios created by MAR with boundary conditions from simula- tions with three CMIP5 models. The hybrid ice sheet model is fully coupled with the model of basal hydrology. With this model and the MAR scenarios, we perform simulations to estimate the contribution of the Greenland ice sheet to future sea level rise until the end of the 21st and 23rd centuries. Fur- ther on, the impact of elevation–surface mass balance feed- back, introduced via the MAR data, on future sea level rise is inspected. In our projections, we found the Greenland ice sheet to contribute between 1.9 and 13.0 cm to global sea level rise until the year 2100 and between 3.5 and 76.4 cm until the year 2300, including our simulated additional sea level rise due to elevation–surface mass balance feedback. Translated into additional sea level rise, the strength of this feedback in the year 2100 varies from 0.4 to 1.7 cm, and in the year 2300 it ranges from 1.7 to 21.8 cm. Additionally, taking the Helheim and Store glaciers as examples, we inves- tigate the role of ocean warming and surface runoff change for the melting of outlet glaciers. It shows that ocean temper- ature and subglacial discharge are about equally important for the melting of the examined outlet glaciers

Design and results of the ice sheet model initialisation experiments initMIP-Greenland: an ISMIP6 intercomparison

Earlier large-scale Greenland ice sheet sea-level projections (e.g. those run during the ice2sea and SeaRISE initiatives) have shown that ice sheet initial conditions have a large effect on the projections and give rise to important uncertainties. The goal of this initMIP-Greenland intercomparison exercise is to compare, evaluate, and improve the initialisation techniques used in the ice sheet modelling community and to estimate the associated uncertainties in modelled mass changes. initMIP-Greenland is the first in a series of ice sheet model intercomparison activities within ISMIP6 (the Ice Sheet Model Intercomparison Project for CMIP6), which is the primary activity within the Coupled Model Intercomparison Project Phase 6 (CMIP6) focusing on the ice sheets. Two experiments for the large-scale Greenland ice sheet have been designed to allow intercomparison between participating models of (1) the initial present-day state of the ice sheet and (2) the response in two idealised forward experiments. The forward experiments serve to evaluate the initialisation in terms of model drift (forward run without additional forcing) and in response to a large perturbation (prescribed surface mass balance anomaly); they should not be interpreted as sea-level projections. We present and discuss results that highlight the diversity of data sets, boundary conditions, and initialisation techniques used in the community to generate initial states of the Greenland ice sheet. We find good agreement across the ensemble for the dynamic response to surface mass balance changes in areas where the simulated ice sheets overlap but differences arising from the initial size of the ice sheet. The model drift in the control experiment is reduced for models that participated in earlier intercomparison exercises

The future sea-level contribution of the Greenland ice sheet: A multi-model ensemble study of ISMIP6

The Greenland ice sheet is one of the largest contributors to global mean sea-level rise today and is expected to continue to lose mass as the Arctic continues to warm. The two predominant mass loss mechanisms are increased surface meltwater run-off and mass loss associated with the retreat of marine-terminating outlet glaciers. In this paper we use a large ensemble of Greenland ice sheet models forced by output from a representative subset of the Coupled Model Intercomparison Project (CMIP5) global climate models to project ice sheet changes and sea-level rise contributions over the 21st century. The simulations are part of the Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6).We estimate the sea-level contribution together with uncertainties due to future climate forcing, ice sheet model formulations and ocean forcing for the two greenhouse gas concentration scenarios RCP8.5 and RCP2.6. The results indicate that the Greenland ice sheet will continue to lose mass in both scenarios until 2100, with contributions of 90-50 and 32-17mm to sea-level rise for RCP8.5 and RCP2.6, respectively. The largest mass loss is expected from the south-west of Greenland, which is governed by surface mass balance changes, continuing what is already observed today. Because the contributions are calculated against an unforced control experiment, these numbers do not include any committed mass loss, i.e. mass loss that would occur over the coming century if the climate forcing remained constant. Under RCP8.5 forcing, ice sheet model uncertainty explains an ensemble spread of 40 mm, while climate model uncertainty and ocean forcing uncertainty account for a spread of 36 and 19 mm, respectively. Apart from those formally derived uncertainty ranges, the largest gap in our knowledge is about the physical understanding and implementation of the calving process, i.e. the interaction of the ice sheet with the ocean. © Author(s) 2020

The future sea-level contribution of the Greenland ice sheet: a multi-model ensemble study of ISMIP6

The Greenland ice sheet is one of the largest contributors to global mean sea-level rise today and is expected to continue to lose mass as the Arctic continues to warm. The two predominant mass loss mechanisms are increased surface meltwater run-off and mass loss associated with the retreat of marine-terminating outlet glaciers. In this paper we use a large ensemble of Greenland ice sheet models forced by output from a representative subset of the Coupled Model Intercomparison Project (CMIP5) global climate models to project ice sheet changes and sea-level rise contributions over the 21st century. The simulations are part of the Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6). We estimate the sea-level contribution together with uncertainties due to future climate forcing, ice sheet model formulations and ocean forcing for the two greenhouse gas concentration scenarios RCP8.5 and RCP2.6. The results indicate that the Greenland ice sheet will continue to lose mass in both scenarios until 2100, with contributions of 90±50 and 32±17 mm to sea-level rise for RCP8.5 and RCP2.6, respectively. The largest mass loss is expected from the south-west of Greenland, which is governed by surface mass balance changes, continuing what is already observed today. Because the contributions are calculated against an unforced control experiment, these numbers do not include any committed mass loss, i.e. mass loss that would occur over the coming century if the climate forcing remained constant. Under RCP8.5 forcing, ice sheet model uncertainty explains an ensemble spread of 40 mm, while climate model uncertainty and ocean forcing uncertainty account for a spread of 36 and 19 mm, respectively. Apart from those formally derived uncertainty ranges, the largest gap in our knowledge is about the physical understanding and implementation of the calving process, i.e. the interaction of the ice sheet with the ocean

Future Sea Level Change Under Coupled Model Intercomparison Project Phase 5 and Phase 6 Scenarios From the Greenland and Antarctic Ice Sheets

Projections of the sea level contribution from the Greenland and Antarctic ice sheets (GrIS and AIS) rely on atmospheric and oceanic drivers obtained from climate models. The Earth System Models participating in the Coupled Model Intercomparison Project phase 6 (CMIP6) generally project greater future warming compared with the previous Coupled Model Intercomparison Project phase 5 (CMIP5) effort. Here we use four CMIP6 models and a selection of CMIP5 models to force multiple ice sheet models as part of the Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6). We find that the projected sea level contribution at 2100 from the ice sheet model ensemble under the CMIP6 scenarios falls within the CMIP5 range for the Antarctic ice sheet but is significantly increased for Greenland. Warmer atmosphere in CMIP6 models results in higher Greenland mass loss due to surface melt. For Antarctica, CMIP6 forcing is similar to CMIP5 and mass gain from increased snowfall counteracts increased loss due to ocean warming

A test bed for investigating the flow of outlet glaciers and ice streams embedded in the Greenland ice sheet

Here, we define a test bed for fast flow regions and its vicinity embedded in an ice sheet. This test bed is designed for outlet glaciers and ice streams of the Greenland ice sheet. It consists of a fine resolution part with a manufactured basal trough over which the professional software COMSOL (Multiphysics Modeling Software) operates as a full- Stokes model. Results by COMSOL are compared with coarse resolution simulations with the ice-sheet model SICOPOLIS operating in shallow-ice-approximation mode and using parameterizations of the fast flow effects. For simplification, in this preliminary approach, both models run in isothermal mode. Definition of surface mass balance follows the EISMINT intercomparison project with parameters adapted to the Greenland ice sheet. In particular, we inspect with this test bed upstream and lateral flow effects of ice streams and outlet glaciers. We present first simulations with this approach, although presentation of the test bed itself is the main emphasis of this presentation