scholarly journals Natural orbital functional theory and pairing correlation effects in electron momentum density

2014 ◽  
Vol 40 (4) ◽  
pp. 318-322 ◽  
Author(s):  
B. Barbiellini
Keyword(s):  
Momentum Density ◽  
Pairing Correlation ◽  
Correlation Effects ◽  
Natural Orbital ◽  
Functional Theory ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Natural Orbital Functional Theory

Electron momentum density of hexagonal Zn studied by high-resolution Compton scattering

2021 ◽  
Vol 28 (1) ◽  
pp. 188-195
Author(s):  
Marek Brancewicz ◽  
Andrzej Andrejczuk ◽  
Eugeniusz Żukowski ◽  
Ludwik Dobrzyński ◽  
Yoshiharu Sakurai ◽  
...  
Keyword(s):  
High Resolution ◽  
Density Functional ◽  
Momentum Density ◽  
High Symmetry ◽  
Functional Theory ◽  
High Resolution Data ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Better Than

High-resolution (0.12 a.u.) electron momentum density projections (Compton profiles) of a hexagonal Zn single crystal have been measured along five high-symmetry directions in reciprocal space. The experiment was performed with the use of 115.6 keV synchrotron radiation on the BL08W station at SPring-8. The quality of the measured Compton profiles is significantly better than that of previous medium- and high-resolution data. The experimental data were compared with the corresponding theoretical Korringa–Kohn–Rostoker (KKR) and density functional theory (DFT) calculations. Some minor and major differences between the two theoretical band-structure calculations have been observed. However, the good quality experimental results indicate their better agreement with DFT.

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.

On a low intensity 241Am Compton spectrometer for measurement of electron momentum density

Pramana ◽  
2007 ◽  
Vol 68 (5) ◽  
pp. 843-850 ◽  
Author(s):  
B L Ahuja ◽  
N L Heda
Keyword(s):  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Low Intensity

Electron momentum density in zinc oxide

2008 ◽  
Vol 246 (1) ◽  
pp. 124-128 ◽  
Author(s):  
R. K. Kothari ◽  
M. Sharma ◽  
K. B. Joshi ◽  
B. K. Sharma
Keyword(s):  
Zinc Oxide ◽  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density

Electron momentum density of boron-doped carbon nano-onions studied by electron energy-loss spectroscopy

2021 ◽  
Author(s):  
Zhenbao Feng ◽  
Wei Ding ◽  
Yangming Lin ◽  
Feng Guo ◽  
Xiaoyan Zhang ◽  
...  
Keyword(s):  
Energy Loss ◽  
Electron Energy ◽  
Boron Doping ◽  
Momentum Density ◽  
Doping Content ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Boron Doped ◽  
Electron Energy Loss ◽  
Electron Energy Loss Spectra

Valence Compton profiles (CPs) (electron momentum density projections) of B-doped carbon nano-onions (CNOs) as a function of the boron doping content were obtained by recording electron energy-loss spectra at large...

scholarly journals Influence of alloying on the electron momentum density in the Cu-Ni system

1999 ◽  
Vol 60 (20) ◽  
pp. 14049-14056 ◽  
Author(s):  
C. Metz ◽  
Th. Tschentscher ◽  
T. Sattler ◽  
K. Höppner ◽  
J. R. Schneider ◽  
...  
Keyword(s):  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density
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