scholarly journals 1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry

2018 ◽  
Vol 2018 ◽  
pp. 1-50 ◽  
Author(s):  
Patric Zimmermann ◽  
Myrtille O. J. Y. Hunault ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Octahedral Symmetry ◽  
Final State ◽  
X Ray ◽  
X Ray Scattering ◽  
Starting Point ◽  
X Ray Absorption

We present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d0 and 3d9. The calculations are performed in octahedral (Oh) symmetry using the crystal field multiplet theory. We discuss the crystal field effects and the selection rules with respect to the 1s2p RIXS pre-edge and compare their final state energies with the corresponding 2p X-ray absorption spectrum (XAS). The calculations provide a detailed understanding of 1s2p RIXS and serve as a basis for the future analysis of experimental spectra and also as a starting point for calculations that add additional channels including the nonlocal peaks.

Characterization on the Microstructures and Optical Performances of TiO2 Doped with Transition Metals

2014 ◽  
Vol 887-888 ◽  
pp. 388-394 ◽  
Author(s):  
Xin Hua Liu ◽  
Yi Deng ◽  
Yu Chuan Zhang ◽  
Yin Hang Zhou
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Photoelectron Spectroscopy ◽  
Transition Metal Ions ◽  
Ultraviolet Region ◽  
Visible Light Region ◽  
X Ray Diffraction ◽  
X Ray ◽  
Light Region ◽  
Cu Ions

The structures and optical performances of TiO2doped with 4thperiodic transition metal ions were investigated in this paper. The characterization results of X-ray photoelectron spectroscopy and X-ray diffraction showed that the transition metal ions existed in oxidative states, and composites formed because of the reaction between doped metal ions and TiO2. The absorption spectroscopy of TiO2doped with zinc was mainly in ultraviolet region, close to that of the pure TiO2. While for TiO2doped with other transition metal ions including V, Cr, Mn, Fe, Co, Ni and Cu ions, the absorption spectroscopies covered ultraviolet region and visible light region, much broader than that of the pure TiO2.

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

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