Spatially resolved proton momentum distributions in KDP from first-principles

AbstractThe atomic arrangement and electronic structure in the vicinity of Ni(111)- ZrO2(100)(Cubic) and NiO(111)-Ni(111)-ZrO2(100)(Cubic) interfaces have been studied by atomistic simulation and by first-principles Density Functional theory. “Depth Profiling” is carred out in both methodologies, to determine modifications of cohesive energy and electron distribution of atomic layers from the interface plane. The energy profiling results show the interface consists of only a few atomic layers. Simulation results and electron density analyses are in good agreement with High Resolution Spatially Resolved Electron Microscopy data.

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Proton Momentum Distributions in Strong Hydrogen Bonds in the Solid State

Proceedings ◽

10.3390/proceedings2019026005 ◽

2019 ◽

Vol 26 (1) ◽

pp. 5

Author(s):

Krzystyniak ◽

Fernandez-Alonso

Keyword(s):

Solid State ◽

Hydrogen Bonds ◽

Compton Scattering ◽

Experimental Technique ◽

Proton Momentum ◽

Momentum Distributions

Neutron Compton scattering (NCS) is a unique experimental technique made possible by the [...]

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Proton momentum distributions and elastic electron scattering form factors for some Ge isotopes

Iraqi Journal of Physics (IJP) ◽

10.30723/ijp.v15i32.151 ◽

2019 ◽

Vol 15 (32) ◽

pp. 1-12

Author(s):

Al- Rahmani A. A.

Keyword(s):

Electron Scattering ◽

Form Factors ◽

Proton Momentum ◽

Tail Behavior ◽

Elastic Electron Scattering ◽

Long Tail ◽

Fluctuation Function ◽

Momentum Distributions ◽

Fluctuation Model ◽

Good Agreement

The proton momentum distributions (PMD) and the elasticelectron scattering form factors F(q) of the ground state for someeven mass nuclei in the 2p-1f shell for 70Ge, 72Ge, 74Ge and 76Ge arecalculated by using the Coherent Density Fluctuation Model (CDFM)and expressed in terms of the fluctuation function (weight function)|F(x)|2. The fluctuation function has been related to the chargedensity distribution (CDD) of the nuclei and determined from thetheory and experiment. The property of the long-tail behavior at highmomentum region of the proton momentum distribution has beenobtained by both the theoretical and experimental fluctuationfunctions. The calculated form factors F (q) of all nuclei under studyare in good agreement with those of experimental data throughout allvalues of momentum transfer q.

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A Comparison between Polyatecylene and Polycarbonitrile

Zeitschrift für Naturforschung A ◽

10.1515/zna-1993-1-235 ◽

1993 ◽

Vol 48 (1-2) ◽

pp. 159-164 ◽

Cited By ~ 7

Author(s):

Michael Springborg

Keyword(s):

Comparative Study ◽

Electronic Properties ◽

Ground State ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

Form Factors ◽

Model Calculations ◽

Densities Of States ◽

Momentum Distributions

Abstract Results of a theoretical, comparative study of the electronic properties of trans-polyacetylene and polycarbonitrile are reported. Polyacetylene consists of zigzag chains of CH units, whereas polycarbonitrile has every second CH unit replaced by an N atom. Ground-state properties (structure, electronic bonds and bands, densities of states, momentum distributions, and reciprocal form factors) of the periodic, infinite, isolated chains are studied by means of first-principles, density-functional calculations. It is demonstrated how the presence of the (nitrogen) heteroatoms in the backbone of polycarbonitrile leads to a partial localization of the electrons. In order to investigate charged chains, model calculations are subsequently performed. These indicate solitons but not polarons to be stable. In total, the analysis demonstrates how the combination of information that can be obtained from various experiments provides a detailed description of the compounds.

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