Convergence and reliability of the Rehr-Albers formalism in multiple-scattering calculations of photoelectron diffraction

Chen, Y.; Abajo, F. Javier García de; Chassé, A.; Ynzunza, R. X.; Kaduwela, A. P.; Hove, M. A. Van; Fadley, C. S.

doi:10.1103/physrevb.58.13121

Cited by 121 publications

(81 citation statements)

References 45 publications

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“…The XPD simulations have been performed using the MSCD package developed by Chen and Van Hove [13,14]. Non-structural parameters, such as the inner potential and the Debye temperature were obtained from the literature, while the scattering order, cluster size, maximum angular momentum, pathcut, Rehr-Alberts approximation order [15] and analyzer acceptance angle were brought to convergence.…”

Section: Methodsmentioning

confidence: 99%

Surface structure of nickel oxide layers on a Rh(111) surface

et al. 2013

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The formation of nickel oxide nanolayers by oxidizing Ni overlayers on Rh(111) has been investigated and their structures are reported as a function of the nickel coverage and oxygen pressure. Scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS) and diffraction (XPD), and high-resolution electron energy loss spectroscopy (HREELS) have been applied to characterize the structure and stoichiometry of the nickel oxide nanolayers. Several different phases have been observed depending on the strain state of the metallic Ni overlayers. For the pseudomorphic Ni monolayer, two distinctly different oxide phases with (6 ×1)-Ni 5 O 5 and (2√3×2)-Ni 8 O 10 structures have been identified at oxygen-poor (p=5×10 −8 mbar) and oxygen-rich (p≥1×10 −6 mbar) conditions, respectively. Above one monolayer, where the Ni layers are relaxed, bulk-like NiO(100) films form at the O-rich conditions, whereas chemisorbed-type p(2 ×2)O\Ni(111) layers develop in the O-poor regime. X-ray photoelectron diffraction analysis has provided additional insight into the relaxation mechanism and the detailed atomic structure of the Ni-oxide nanolayers.

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Section: Methodsmentioning

confidence: 99%

Surface structure of nickel oxide layers on a Rh(111) surface

et al. 2013

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“…Additional emitters did not improve the results. The simulations are assessed with respect to the experimental data using a reliability factor R. 23 The smaller the R factor, the better the agreement with experiment. A perfect agreement corresponds to R = 0, no agreement is expressed by R = 1.…”

Section: B Theorymentioning

confidence: 99%

“…The higher-order versions of RA may be necessary for d and f initial states. 23 Since our photoelectron diffraction data include the Ba 4d emission, we use the fourth-order RA approximation and allow up to eight scattering events within the cluster. The structure was optimized using rumpling (relative cation/anion displacement) and interplanar relaxation parameters for the first atomic layers of both TiO 2 -terminated and BaO-terminated BTO(001).…”

Section: B Theorymentioning

confidence: 99%

“…The simulations of the XPD patterns were done in a multiple scattering approach using the multiple scattering for electron diffraction (MSCD) package, 23 implemented by a genetic algorithm suitable for exploring a large parameter space. 24 The number of elastic scattering events at low to moderate photoelectron kinetic energy makes it necessary to use multiple scattering calculations (MSC).…”

Section: B Theorymentioning

confidence: 99%

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X-ray photoelectron diffraction study of relaxation and rumpling of ferroelectric domains in BaTiO3(001)

et al. 2013

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The surface of a ferroelectric BaTiO 3 (001) single crystal was studied using synchrotron radiation induced x-ray photoelectron diffraction (XPD), x-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and low-energy electron diffraction (LEED). AFM, XPS, and LEED show that the surface is BaO terminated with a (1×1) reconstruction. The Ba 4d, Ti 2p, and O 1s XPD results were compared with multiple scattering simulations for out-of-(P + ,P − ) and in-plane (P in ) polarizations using a genetic algorithm to determine atomic rumpling and interlayer relaxation. Linear combinations of the XPD simulations of the surface structure of each polarization state allow determination of the domain ordering. The best agreement with experiment is found for 55% P + , 38% P − , and 7% P in . The rumpling is smaller at the surface than in the bulk, suggesting that both domain ordering and surface structural changes contribute to screening of the polarization.

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“…The shape and amplitude of the calculated rocking curve strongly depends on even small changes of the structural parameters. For a quantitative comparison between experimental and simulated rocking curves, the structure search was carried out by varying the model parameters within an R-factor analysis, where the reliability factor R is defined as 28 :…”

Section: B Influence Of the Parametersmentioning

confidence: 99%

Hard x-ray photoemission using standing-wave excitation applied to the MgO/Fe interface

et al. 2011

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Many applications in electronics and spintronics rely on interfaces, which are buried a few nanometers deep and thus hardly accessible in real devices except for invasive techniques. Here, we report on hard x-ray photoemission spectroscopy combined with the x-ray standing-wave technique as a non-invasive method to access buried interfaces with a depth resolution of a fewÅ and enhanced interface sensitivity. Within these experiments, the film thicknesses and also the thicknesses of the intermixing layers are determined. We extend the data analysis scheme previously developed for soft x-rays to the hard x-ray regime and apply the method to buried epitaxial Fe/MgO interfaces, which play a crucial role in magnetic tunnel junctions and their applications. It was found that there was no detectable intermixing of reaction of the Fe and MgO layers at the interface.

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Convergence and reliability of the Rehr-Albers formalism in multiple-scattering calculations of photoelectron diffraction

Cited by 121 publications

References 45 publications

Surface structure of nickel oxide layers on a Rh(111) surface

Surface structure of nickel oxide layers on a Rh(111) surface

X-ray photoelectron diffraction study of relaxation and rumpling of ferroelectric domains in BaTiO3(001)

Hard x-ray photoemission using standing-wave excitation applied to the MgO/Fe interface

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