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Register a new userTheory of Incoherent Nuclear Inelastic Resonant Scattering of Synchrotron Radiation
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The theory of incoherent nuclear resonant scattering of synchrotron radiation accompanied by absorption or emission of phonons in a crystal lattice is developed. The theory is based on the Maxwells equations and time-dependent quantum mechanics under the condition of incoherent scattering of radiation by various nuclei. A concept of coherence in scattering processes, properties of the synchrotron radiation, and conditions of measurement are discussed. We show that employing the monochromator with a narrow bandwidth plays a decisive role.
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Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with the help of density functional theory (DFT) calculations using 12 models for different binding sites of the tin ion in (CH3)Sn(DNAPhosphate)2. The simulated spectra are compared with the measured spectrum of the tin-DNA complex.
Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allows us to predict the vibrational excitations for H from absolute zero up to room temperature adjacent to a partial dislocation and with strain. Using the equilibrium distribution of hydrogen with temperature, we predict excitation spectra to explain new incoherent inelastic neutron-scattering measurements. At 0K, dislocation cores trap H to form nanometer-sized hydrides, while increased temperature dissolves the hydrides and disperses H throughout bulk Pd.
The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the Fe$_3$Si/GaAs multilayers is analyzed by calculating the formation energies and phonon dispersion curves. The differences in charge density, magnetization, and electronic density of states between the configurations are examined. Our calculations unveil that magnetic moments of the Fe atoms tend to align in a plane parallel to the interface, along the [110] direction of the Fe$_3$Si crystallographic unit cell. In some configurations, the spin polarization of interface layers is larger than that of bulk Fe$_3$Si. The effect of the interface on element-specific and layer-resolved phonon density of states is discussed. The Fe-partial phonon density of states measured for the Fe$_3$Si layer thickness of three monolayers is compared with theoretical results obtained for each interface atomic configuration. The best agreement is found for one of the configurations with a mixed Fe-Si interface layer, which reproduces the anomalous enhancement of the phonon density of states below 10 meV
We report the high resolution resonant inelastic EUV scattering study of quantum Heisenberg antiferromagnet KCoF3. By tuning the EUV photon energy to cobalt M23 edge, a complete set of low energy 3d spin-orbital excitations is revealed. These low-lying electronic excitations are modeled using an extended multiplet-based mean field calculation to identify the roles of lattice and magnetic degrees of freedom in modifying the RIXS spectral lineshape. We have demonstrated that the temperature dependence of RIXS features upon the antiferromagnetic ordering transition enables us to probe the energetics of short-range spin correlations in this material.
Detailed information on the electronic states of both V and Mn 3d electrons in the ferrimagnet Mn2VAl is obtained by the bulk sensitive resonant inelastic soft x-ray scattering (SX-RIXS) excited with the circularly polarized light under an external magnetic field for the first time. The results under the V L-edge excitation have revealed the negligible partial density of states (PDOS) of the V 3d states around the Fermi energy as well as their rather localized character. Under the Mn L-edge excitation, on the other hand, the spectra are dominated by fluorescence with clear magnetic circular dichroism with noticeable excitation photon energy dependence. Compared with the theoretical prediction of the RIXS spectra based on the density-functional-theory band structure calculation, an itinerant, spin-dependent character of the Mn 3d states and decays of the Mn 2p core states are confirmed in consistence with the half-metallicity of the Mn 3d states.
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