Density functional description of molecular bonding within the local spin density approximation

1986 ◽  
Vol 90 (22) ◽  
pp. 5530-5535 ◽  
Author(s):  
G. S. Painter
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Functional Description ◽  
Local Spin ◽  
Molecular Bonding

Total energies in rubidium and cesium clusters

1990 ◽  
Vol 68 (10) ◽  
pp. 1129-1133 ◽  
Author(s):  
B. N. Onwuagba
Keyword(s):  
Spin Density ◽  
Shell Structure ◽  
Density Functional ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Functional Formalism ◽  
Local Spin ◽  
Total Energies

The total energies in rubidium and cesium clusters are investigated as functions of the number of atoms in a cluster in the framework of the local spin density approximation to the density functional formalism. The computed results provide useful information regarding the role played by the shell structure and predict the experimental spectra in rubidium and cesium clusters.

scholarly journals Nitrogen-induced ferromagnetism in BaO

RSC Advances ◽  
2015 ◽  
Vol 5 (42) ◽  
pp. 33674-33680 ◽  
Author(s):  
Gul Rahman
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Functional Theory ◽  
Local Spin

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO.

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