Compton Profile Study and Electron Momentum Density Reconstruction in Hexagonal Mg

The electron momentum density distribution and phase transition in ZnS are reported in this paper. The calculations are performed on the basis of density functional theory (DFT) based on the linear combination of atomic orbitals (LCAO) method. To compare the theoretical Compton profile, the measurement on polycrystalline ZnS has been made using a Compton spectrometer employing 59.54 keV gamma rays. The spherically averaged theoretical Compton profile is in agreement with the measurement. On the basis of equal valence-electron-density Compton profiles, it is found that ZnS is less covalent as compared to ZnSe. The present study suggests zincblende (ZB) to rocksalt (RS) phase transition at 13.7 GPa. The calculated transition pressure is found in good agreement with the previous investigations.

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New practical method for reconstruction of electron momentum density using Compton-profile data

Physical Review A ◽

10.1103/physreva.36.2984 ◽

1987 ◽

Vol 36 (6) ◽

pp. 2984-2986 ◽

Cited By ~ 9

Author(s):

G. P. Das ◽

K. V. Bhagwat ◽

V. C. Sahni

Keyword(s):

Practical Method ◽

Momentum Density ◽

Compton Profile ◽

Profile Data ◽

Electron Momentum ◽

Electron Momentum Density

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Electron Momentum Density of Nanoparticles ZrO2: A Compton Profile Study

International Journal of Nanoscience ◽

10.1142/s0219581x21500186 ◽

2021 ◽

pp. 2150018

Author(s):

Sameen F. Mohammed ◽

Abdulhadi Mirdan Ghaleb ◽

Esam S. Ali

Keyword(s):

Charge Transfer ◽

Gamma Rays ◽

Mechanical Milling ◽

Momentum Density ◽

Compton Profile ◽

Ionic Model ◽

Compound Formation ◽

Electron Momentum ◽

Profile Study ◽

Xrd And Tem

This work investigates the electronic momentum density (EMD) distribution in nanosize zirconia (ZrO2) using the technique of Compton scattering. The ZrO2 nanoparticles (11.2[Formula: see text]nm) are synthesized of mechanical milling and characterized by SEM, XRD and TEM probes. The Compton profile [Formula: see text] of nanoZrO2 is measured by Compton spectrometer 59.54[Formula: see text]KeV Gamma rays (Americium-241) source. The study finds out that EMD in nanoZrO2 is narrower comparing in case bulk ZrO2. This study adopts the ionic-model-based free atom [Formula: see text] calculation for many configurations (Zr)[Formula: see text](O[Formula: see text])2 ([Formula: see text]) to measure the charge transfer (CT) on the compound formation. According to this study’s findings, CT values in these materials are ranged from 1.5 to 1.0 electrons from Zr to O atom.

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Reconstructed Three-Dimensional Valence Electron Momentum Density of Si from Compton Profile Measurements

physica status solidi (b) ◽

10.1002/pssb.2220620214 ◽

1974 ◽

Vol 62 (2) ◽

pp. 453-460 ◽

Cited By ~ 24

Author(s):

W. Schülke

Keyword(s):

Valence Electron ◽

Three Dimensional ◽

Momentum Density ◽

Compton Profile ◽

Electron Momentum ◽

Electron Momentum Density

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Calculation of Compton Profiles Using a Multipole Expansion of the Momentum Density

Zeitschrift für Naturforschung A ◽

10.1515/zna-1993-1-239 ◽

1993 ◽

Vol 48 (1-2) ◽

pp. 198-202 ◽

Cited By ~ 1

Author(s):

Claudia Blaas ◽

Josef Redinger ◽

Raimund Podloucky ◽

Keyword(s):

Direct Relationship ◽

Practical Method ◽

Multipole Expansion ◽

Momentum Density ◽

Compton Profile ◽

Electron Momentum ◽

Electron Momentum Density ◽

Expansion Coefficients ◽

Angular Coordinates ◽

Cubic Systems

Abstract A practical method for the calculation of Compton profiles for cubic systems with O and Oh symmetry is presented that is based on a multipole expansion of the electron momentum density (EMD) in terms of cubic harmonics. The central quantities, the expansion coefficients, are deter-mined by a Gaussian-type integration (special directions) over the angular coordinates. From these coefficients the coefficients of an analogous expansion of the Compton profile can be directly calculated, establishing a transparent relationship between the electron momentum density and the Compton profile. This direct relationship offers the possibility of tracing back Compton-profile anisotropics to EMD anisotropics more easily, as demonstrated for MgO and FeAl.

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