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

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 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.

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

1993 ◽  
Vol 48 (1-2) ◽  
pp. 198-202 ◽  
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.

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
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