Local-density-functional model for atoms in momentum space

1982 ◽  
Vol 26 (6) ◽  
pp. 3073-3077 ◽  
Author(s):  
Rajeev K. Pathak ◽  
Padmakar V. Panat ◽  
Shridhar R. Gadre
Keyword(s):  
Momentum Space ◽  
Density Functional ◽  
Local Density ◽  
Functional Model ◽  
Local Density Functional

Anisotropy of the Electron Momentum Distribution in Pyrolytic Graphite Studied Using a WKa1 Spectrometer

1993 ◽  
Vol 48 (1-2) ◽  
pp. 295-298 ◽  
Author(s):  
S. Manninen ◽  
V. Honkimäki ◽  
P. Suortti
Keyword(s):  
Momentum Distribution ◽  
Density Functional ◽  
Local Density ◽  
Pyrolytic Graphite ◽  
Functional Model ◽  
Electron Momentum ◽  
X Ray ◽  
Momentum Resolution ◽  
Local Density Functional ◽  
T Beam

Abstract A new spectrometer construction based on a high-voltage W-anode x-ray tube has been used to measure the directional Compton profiles of a pyrolytic graphite crystal. Owing to the focusing geometry, the monochromatic WKα1 t beam is very well collimated, which improves the momentum resolution compared with conventional241 Am spectrometers, operated almost at the same energy. The experimental anisotropy in the basal plane and in the direction of the c-axis is found to be very close to that of a recent calculation, based on the pseudopotential local-density-functional model.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

Some applications of local density functional theory to the calculation of reaction energetics

1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional
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