Electron Momentum Density of Nanoparticles ZrO2: A Compton Profile Study

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.

Electron Momentum Density In Europium Using A 137Cs Compton Spectrometer

2005 ◽  
Vol 60 (7) ◽  
pp. 512-516
Author(s):  
Babu Lal Ahuja ◽  
Harsh Malhotra ◽  
Sonal Mathur
Keyword(s):  
Experimental Data ◽  
Band Structure ◽  
Gamma Rays ◽  
Free Electron ◽  
Cohesive Energy ◽  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Electron Models ◽  
Derivatives Of

The isotropic Compton profile of europium, the most reactive lanthanide, has been measured at a resolution of 0.40 a.u. using 661.65 keV gamma-rays. In the absence of a band structure-based Compton profile, the experimental data are compared with renormalised-free-atom (RFA) and free electron models. It is seen that the RFA model with e−-e− correlation agrees better with the experiment than the free electron models. The first derivatives of the Compton profiles show the hybridization effects of s-, p-, d-, f-electrons. From our RFA data we have also computed the cohesive energy of europium. PACS: 13.60.F, 71.15.Nc, 78.70. -g, 78.70.Ck

Compton Profile Study and Electron Momentum Density Reconstruction in Hexagonal Mg

2013 ◽  
Vol 82 (7) ◽  
pp. 074702 ◽  
Author(s):  
Marek Brancewicz ◽  
Maciej Pylak ◽  
Andrzej Andrejczuk ◽  
Eugeniusz Żukowski ◽  
Ludwik Dobrzyński ◽  
...  
Keyword(s):  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Profile Study

scholarly journals Electronic Structure and Momentum Density of BaO and BaS

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
R. Kumar ◽  
B. K. Sharma ◽  
G. Sharma
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Momentum Density ◽  
Compton Profile ◽  
Density Profiles ◽  
Compound Formation ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Valence Electron Density ◽  
Electron Density Profiles

The electronic structure and electron momentum density distribution in BaO and BaS are presented using Compton spectroscopy. The first-ever Compton profile measurements on polycrystalline BaO and BaS were performed using 59.54 keV gamma-rays. To interpret the experimental data, we have computed the theoretical Compton profiles of BaO and BaS using the linear combination of atomic orbitals method. In the present computation, the correlation scheme proposed by Perdew-Burke-Ernzerhof and the exchange scheme of Becke were considered. The hybrid B3PW and Hartree-Fock based profiles were also computed for both compounds. The ionic configurations are performed to estimate the charge transfer on compound formation, and the present study suggests charge transfer from Ba to O and S atoms. On the basis of equal-valence-electron-density profiles, it is found that BaO is more ionic as compared to BaS.

Electron momentum density and Compton profile in disordered alloys

2001 ◽  
Vol 62 (12) ◽  
pp. 2191-2197 ◽  
Author(s):  
A. Bansil ◽  
B. Barbiellini ◽  
S. Kaprzyk ◽  
P.E. Mijnarends
Keyword(s):  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Disordered Alloys

A study of electron momentum density and charge transfer in W–Cu system

2009 ◽  
Vol 467 (1-2) ◽  
pp. 595-599 ◽  
Author(s):  
B.L. Ahuja ◽  
G. Arora ◽  
G. Ahmed ◽  
A. Rathor ◽  
V. Sharma ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density

scholarly journals Electron Momentum Density and Phase Transition in ZnS

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
N. Munjal ◽  
M. C. Mishra ◽  
G. Sharma ◽  
B. K. Sharma
Keyword(s):  
Phase Transition ◽  
Density Functional ◽  
Momentum Density ◽  
Compton Profile ◽  
Functional Theory ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Atomic Orbitals ◽  
Valence Electron Density ◽  
Good Agreement

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.

Electron Momentum Distribution of Terbium by Compton Scattering Technique

2004 ◽  
Vol 59 (12) ◽  
pp. 927-932 ◽  
Author(s):  
B. L. Ahuja ◽  
H. Malhotra ◽  
M. Sharma
Keyword(s):  
Band Structure ◽  
Gamma Rays ◽  
Momentum Distribution ◽  
Free Electron ◽  
Experimental Investigations ◽  
Compton Profile ◽  
Electron Momentum ◽  
Band Structure Calculations ◽  
Scattering Technique ◽  
Structure Calculations

We present the experimental Compton profile of polycrystalline terbium, using 661.65 keV gamma-rays, emitted by 20 Ci137Cs. In the absence of band structure calculations, theoretical computations have been made using renormalised-free-atom (RFA) and free electron based profiles. It is seen that the RFA results with e−-e− correlation correction agree relatively better with the experiment. The data are interpreted in terms of spd-f hybridization in the valence state of terbium. From the RFA profile, we have also derived the cohesive energy of terbium, which is compared with other band structures and experimental investigations. - PACs Nos. 13.60.F, 71.15.Nc, 78.70. -g, 78.70.Ck

Magnetic Compton Scattering Study of Shape Memory Alloys

2008 ◽  
Vol 52 ◽  
pp. 145-154 ◽  
Author(s):  
B.L. Ahuja ◽  
Vinit Sharma ◽  
Y. Sakurai
Keyword(s):  
Density Distribution ◽  
Magnetic Materials ◽  
Compton Scattering ◽  
Heusler Alloys ◽  
Momentum Density ◽  
Compton Profile ◽  
Electron Momentum ◽  
Valence Electrons ◽  
Scattering Study ◽  
Spin Momentum

The Compton profile, projection of electron momentum density distribution along the scattering vector, is very sensitive to the behavior of valence electrons in a variety of materials. In this paper theoretical aspects related to measurement of spin momentum densities of magnetic materials using Compton scattering is reviewed. To highlight the potential of the magnetic Compton scattering, the spin momentum densities in Ni-Mn-Ga Heusler alloys at various temperatures and magnetic fields are presented. The magnetic Compton profiles are mainly analyzed in terms of the contribution from the 3d electrons of Mn. A comparison of the magnetic Compton data with other magnetization studies illustrates its importance in exploring the magnetic effects in ferro- or ferri-magnetic materials.

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