Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin–orbit effects

2004 ◽  
Vol 120 (13) ◽  
pp. 5875-5881 ◽  
Author(s):  
Juan E. Peralta ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Spin Orbit ◽  
Two Component ◽  
Self Consistent

Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

2021 ◽  
Vol 154 (20) ◽  
pp. 204110
Author(s):  
Jacques K. Desmarais ◽  
Stanislav Komorovsky ◽  
Jean-Pierre Flament ◽  
Alessandro Erba
Keyword(s):  
Density Functional ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Two Component ◽  
Self Consistent ◽  
Consistent Approach

Theoretical Study of Semiconductor Interfaces

1985 ◽  
Vol 63 ◽  
Author(s):  
Chris G. Van De Walle ◽  
Richard M. Martin
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Theoretical Study ◽  
Spin Orbit ◽  
Semiconductor Interfaces ◽  
Self Consistent ◽  
Experimental Values ◽  
Lattice Matched

ABSTRACTWe perform self-consistent density functional calculations on semiconductor heterojunctions, using ab initio nonlocal pseudopotentials, and derive valence band discontinuities for many different lattice matched interfaces. Spin-orbit effects are included a posteriori. A comparison is made with previous calculations, which used empirical pseudopotentials, and with other heterojunction theories. We find reasonable agreement with reported experimental values, and derive some important conclusions about the nature of the lineups.

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

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