Core Level Chemical Shifts in Metallic Alloys

Faulkner, John; Wang, Yan; Stocks, G. M.

doi:10.1103/physrevlett.81.1905

Cited by 40 publications

(58 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(1), was employed for fcc CuPd alloys [9,10] with results regarding the charge-transfer, which however were questioned on the basis of CLS calculated within the initial-state model, Eq. (4), for CuPd, AgPd and CuZn [81], followed by further discussion [82,83]. This made it interesting to perform first principles calculations for solid bulk alloys, including both the initial and final state effects in the computation scheme, as had been done earlier in the case of surface CLS [21,22].…”

Section: Average Global Environmentmentioning

confidence: 99%

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Olovsson

Marten

Holmström

et al. 2010

Journal of Electron Spectroscopy and Related Phenomena

View full text Add to dashboard Cite

We present a brief overview of recent theoretical studies of the core-level binding energy shift (CLS) in solid metallic materials. The focus is on first principles calculations using the complete screening picture, which incorporates the initial (ground state) and final (core-ionized) state contributions of the electron photoemission process in x-ray photoelectron spectroscopy (XPS), all within density functional theory (DFT). Considering substitutionally disordered binary alloys, we demonstrate that on the one hand CLS depend on average conditions, such as volume and overall composition, while on the other hand they are sensitive to the specific local atomic environment. The possibility of employing layer resolved shifts as a tool for characterizing interface quality in fully embedded thin films is also discussed, with examples for CuNi systems. An extension of the complete screening picture to core-core-core Auger transitions is given, and new results for the influence of local environment effects on Auger kinetic energy shifts in fcc AgPd are presented.

show abstract

Section: Average Global Environmentmentioning

confidence: 99%

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Olovsson

Marten

Holmström

et al. 2010

Journal of Electron Spectroscopy and Related Phenomena

View full text Add to dashboard Cite

show abstract

“…For example, CLSs in fcc CuPd, AgPd, and CuZn systems were recently investigated within the initial-state approach. 11 While the initial state contribution comes from the energy eigenvalues of a particular core electron before ionization, there are also the final-state effects, which consist of the energy relaxation due to the screening of the core hole left behind the core-electron ionization. The initial-and finalstate shifts are in principle two nonmeasurable quantities, but they are invaluable as a tool to describe the observed binding-energy shifts.…”

mentioning

confidence: 99%

Core-level shifts in fcc random alloys: A first-principles approach

et al. 2005

View full text Add to dashboard Cite

First-principles theoretical calculations of the core-level binding-energy shift ͑CLS͒ for eight binary facecentered-cubic ͑fcc͒ disordered alloys, CuPd, AgPd, CuNi, NiPd, CuAu, PdAu, CuPt, and NiPt, are carried out within density-functional theory ͑DFT͒ using the coherent potential approximation. The shifts of the Cu and Ni 2p 3/2 , Ag and Pd 3d 5/2 , and Pt and Au 4f 7/2 core levels are calculated according to the complete screening picture, which includes both initial-state ͑core-electron energy eigenvalue͒ and final-state ͑core-hole screening͒ effects in the same scheme. The results are compared with available experimental data, and the agreement is shown to be good. The CLSs are analyzed in terms of initial-and final-state effects. We also compare the complete screening picture with the CLS obtained by the transition-state method, and find very good agreement between these two alternative approaches for the calculations within the DFT. In addition the sensitivity of the CLS to relativistic and magnetic effects is studied.

show abstract

“…However, for novel nanomaterials, appropriate references are often either not available, or it is unclear if they are directly applicable. Together with increases in computational power and method development, first principles modelling has gained more applicability for directly calculating the binding energies -or at least the chemical shifts -of desired atomic configurations [7][8][9][10][11][12][13][14][15] .…”

mentioning

confidence: 99%

Calculation of the graphene C1score level binding energy

et al. 2015

View full text Add to dashboard Cite

X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model system for understanding the properties of other carbon nanomaterials. Here, we calculate the carbon 1s core level binding energy of pristine graphene using two methods based on density functional theory total energy differences: a calculation with an explicit core-hole (∆KS), and a novel all-electron extension of the delta self-consistent field (∆SCF) method. We study systematically their convergence and computational workload, and the dependence of the energies on the chosen exchange-correlation functional. The ∆SCF method is computationally more expensive, but gives consistently higher C 1s binding energies. Although there is a significant functional dependence, the binding energy calculated using the PBE functional is found to be remarkably close to what has been measured for graphite.

show abstract

Core Level Chemical Shifts in Metallic Alloys

Cited by 40 publications

References 25 publications

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

Core-level shifts in fcc random alloys: A first-principles approach

Calculation of the graphene C1score level binding energy

Contact Info

Product

Resources

About