Theory of orientation-sensitive near-edge fine-structure core-level spectroscopy

Nelhiebel, Michael; Louf, P.-H.; Schattschneider, P.; Blaha, Peter; Schwarz, K.; Jouffrey, B.

doi:10.1103/physrevb.59.12807

Cited by 125 publications

(65 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The parameter for exchange interaction (J) in the LSDA+U calculation were taken as J=0.965eV [16]. The core-loss EELS were calculated using TELNES program of the WIEN2k distribution [17].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Xiao

Yang

et al. 2005

Solid State Communications

View full text Add to dashboard Cite

The electronic structure of Sr 0.35 CoO 2 , structurally analogous to the layered Na x CoO 2 , has been evaluated using the local spin density approximation (LSDA). We find that evident c-dispersions appear in both the e ' g and a 1g Co-derived bands, demonstrating the existence of a notable interplanar interaction in Sr 0.35 CoO 2 . The LSDA+U calculation reveals that the electronic structure, in particular the band splitting between the spin-up and spin-down electrons, changes evidently along with the increase of the effective on-site Coulomb interaction U. Analysis of theoretical and experimental electron energy-loss spectra (EELS) for the oxygen K-edge and the Co L 23 -edge suggests that the on-site interaction (U) in Sr 0.35 CoO 2 is less than 3eV which is noticeably weaker than the estimated value (from 5eV to 8eV) in the Na x CoO 2 materials.

show abstract

“…The parameter for exchange interaction (J) in the LSDA+U calculation were taken as J=0.965eV [16]. The core-loss EELS were calculated using TELNES program of the WIEN2k distribution [17].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Xiao

Yang

et al. 2005

Solid State Communications

View full text Add to dashboard Cite

show abstract

“…[7]. The theoretical EELS data were simulated by the TELNES program of the WIEN2k distribution [11]. Self-consistency was carried out on a 12×12×10 mesh for NbB 2 .…”

mentioning

confidence: 99%

Correlations among superconductivity, structural instability, and band filling inNb1−xB2at the critical point
Xiao
¹
,
Li
²
,
Yang
³

et al. 2006
Phys. Rev. B
8
1
5
0
View full text Add to dashboard Cite

show abstract

“…With the widespread use of ab initio quantum mechanical calculation methods, proper treatment of the electronic excitation will become routine. [37][38][39] It is vital to know how to relate them to measurements where specimen-orientation is an additional variable.…”

Section: B Quantum Mechanical Theorymentioning

confidence: 99%

Electron energy loss spectroscopy of core-electron excitation in anisotropic systems: Magic angle, magic orientation, and dichroism

Sun

Yuan

2005

Phys. Rev. B

View full text Add to dashboard Cite

A general theory for the detection of the core-level electronic excitation in anisotropic systems using angular integrated electron energy-loss spectroscopy ͑EELS͒ has been presented. Magic angle conditions, at which spectra are independent of specimen orientation, are proved to be valid for all anisotropic systems. Discrepancies in the magic angle determination are thoroughly investigated from the theoretical point of view. The magic angle electron energy loss spectroscopy ͑MAEELS͒ can be directly interpreted as spherical averaged spectroscopy. From the explicit expression for the EELS cross section for all the anisotropic systems, a magic specimen orientation is also found to exist in certain low symmetry systems, where spectra acquired are also equivalent to the fully orientationally averaged spectra. Our analysis provides a useful guide for the experimental determination of electronic structure information in anisotropic systems, including their dichroic signals.

show abstract

Theory of orientation-sensitive near-edge fine-structure core-level spectroscopy

Cited by 125 publications

References 21 publications

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Correlations among superconductivity, structural instability, and band filling inNb1−xB2at the critical point
Xiao
¹
,
Li
²
,
Yang
³

et al. 2006
Phys. Rev. B
8
1
5
0
View full text Add to dashboard Cite

Electron energy loss spectroscopy of core-electron excitation in anisotropic systems: Magic angle, magic orientation, and dichroism

Contact Info

Product

Resources

About

Theory of orientation-sensitive near-edge fine-structure core-level spectroscopy

Cited by 125 publications

References 21 publications

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Electronic structure and electron energy-loss spectra of Sr0.35CoO2

Correlations among superconductivity, structural instability, and band filling inNb1−xB2at the critical pointXiao1, Li2, Yang3 et al. 2006Phys. Rev. B8150View full textAdd to dashboardCite

Electron energy loss spectroscopy of core-electron excitation in anisotropic systems: Magic angle, magic orientation, and dichroism

Contact Info

Product

Resources

About

Correlations among superconductivity, structural instability, and band filling inNb1−xB2at the critical point
Xiao
¹
,
Li
²
,
Yang
³

et al. 2006
Phys. Rev. B
8
1
5
0
View full text Add to dashboard Cite