A band-structure-based approach to modeling x-ray absorption, fluorescence, and resonant inelastic scattering

2000 ◽  
Author(s):  
Eric L. Shirley ◽  
J. A. Carlisle ◽  
S. R. Blankenship ◽  
R. N. Smith ◽  
L. J. Terminello ◽  
...  
2004 ◽  
Vol 377 (1-2) ◽  
pp. 25-28 ◽  
Author(s):  
J. Manica ◽  
M. Abbate ◽  
J.E. Gayone ◽  
J.A. Guevara ◽  
S.L. Cuffini

2010 ◽  
Vol 96 (3) ◽  
pp. 032101 ◽  
Author(s):  
A. R. H. Preston ◽  
B. J. Ruck ◽  
W. R. L. Lambrecht ◽  
L. F. J. Piper ◽  
J. E. Downes ◽  
...  

2021 ◽  
Author(s):  
◽  
A. R. H. Preston

<p>The rare-earth nitrides (ReNs) are a class of novel materials with potential for use in spintronics applications. Theoretical studies indicate that among the ReNs there could be half-metals, semimetals and semiconductors, all exhibiting strong magnetic ordering. This is because of the complex interaction between the partially filled rare-earth 4f orbital and the nitrogen 2p valence and rare-earth 5d conduction bands. This thesis uses experimental and theoretical techniques to probe the ReN electronic structure. Thin films of SmN, EuN, GdN, DyN, LuN and HfN have been produced for study. Basic characterization shows that the films are of a high quality. The result of electrical transport, magnetometry, and optical and x-ray spectroscopy are interpreted to provide information on the electronic structure. SmN, GdN, DyN are found to be semiconductors in their ferromagnetic ground state while HfN is a metal. Results are compared with density functional theory (DFT) based calculations. The free parameters resulting from use of the local spin density approximation with Hubbard-U corrections as the exchange-correlation functional are adjusted to reach good agreement with x-ray absorption and emission spectroscopy at the nitrogen K-edge. Resonant x-ray emission is used to experimentally measure valence band dispersion of GdN. No evidence of the rare-earth 4f levels is found in any of the K-edge spectroscopy, which is consistent with the result of M-edge x-ray absorption which show that the 4f wave function of the rare-earths in the ReNs are very similar to those of rare-earth metal. An auxillary resonant x-ray emission study of ZnO is used to map the dispersion of the electronic band structure across a wide range of the Brillouin zone. The data, and calculations based on GW corrections to DFT, together provide a detailed picture of the bulk electronic band structure.</p>


1989 ◽  
Vol 39 (14) ◽  
pp. 9831-9838 ◽  
Author(s):  
M. T. Czyyk ◽  
R. A. de Groot ◽  
G. Dalba ◽  
P. Fornasini ◽  
A. Kisiel ◽  
...  

2001 ◽  
Vol 62 (4) ◽  
pp. 819-823 ◽  
Author(s):  
E. Mamontov ◽  
T. Egami ◽  
W. Dmowski ◽  
C.-C. Kao

ChemInform ◽  
2004 ◽  
Vol 35 (44) ◽  
Author(s):  
J. Manica ◽  
M. Abbate ◽  
J. E. Gayone ◽  
J. A. Guevara ◽  
S. L. Cuffini

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Manju ◽  
Megha Jain ◽  
Saibabu Madas ◽  
Pargam Vashishtha ◽  
Parasmani Rajput ◽  
...  

Abstract We report, for the first time, the influence of oxygen vacancies on band structure and local electronic structure of $$\hbox {SrZnO}_2$$ SrZnO 2 (SZO) nanophosphors by combined first principle calculations based on density functional theory and full multiple scattering theory, correlated with experimental results obtained from X-ray absorption and photoluminescence spectroscopies. The band structure analysis from density functional theory revealed the formation of new energy states in the forbidden gap due to introduction of oxygen vacancies in the system, thereby causing disruption in intrinsic symmetry and altering bond lengths in SZO system. These defect states are anticipated as origin of observed photoluminescence in SZO nanophosphors. The experimental X-ray absorption near edge structure (XANES) at Zn and Sr K-edges were successfully imitated by simulated XANES obtained after removing oxygen atoms around Zn and Sr cores, which affirmed the presence and signature of oxygen vacancies on near edge structure.


1994 ◽  
Vol 49 (7) ◽  
pp. 5024-5027 ◽  
Author(s):  
Peter D. Johnson ◽  
Yanjun Ma

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