Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

2012 ◽  
Vol 33 (8) ◽  
pp. 822-831 ◽  
Author(s):  
Alessandro Erba ◽  
Cesare Pisani
Keyword(s):  
Ab Initio ◽  
Linear Combination ◽  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
Atomic Orbitals

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 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

Electron Momentum Density in hcp-Ti

2013 ◽  
Vol 1 (3) ◽  
pp. 238-241
Author(s):  
G. Sharma ◽  
V. Vyas ◽  
B. K. Sharma
Keyword(s):  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density

scholarly journals Electron Momentum Density and X-ray Structure Factors of Fcc-Copper

2011 ◽  
Vol 01 (03) ◽  
pp. 70-76
Author(s):  
Neha Munjal ◽  
Pooja Bhambhani ◽  
Vimal Vyas ◽  
Parvez Ahmad Alvi ◽  
Ghanshyam Sharma ◽  
...  
Keyword(s):  
Momentum Density ◽  
Electron Momentum ◽  
Electron Momentum Density ◽  
X Ray ◽  
Structure Factors
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