Elimination of local-spin-density-approximation errors from electronic-structure calculations of Gd

1994 ◽  
Vol 50 (3) ◽  
pp. 1363-1368 ◽  
Author(s):  
D. M. Bylander ◽  
Leonard Kleinman
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Electronic Structure Calculations ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Local Spin ◽  
Approximation Errors ◽  
Structure Calculations

ON THE PREDICTION OF FERROMAGNETISM AND METAMAGNETISM IN 4d TRANSITION-METAL OVERLAYERS

1992 ◽  
Vol 06 (11) ◽  
pp. 605-615 ◽  
Author(s):  
OLLE ERIKSSON ◽  
R. C. ALBERS ◽  
A. M. BORING ◽  
G. W. FERNANDO ◽  
B. R. COOPER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Structure Calculations ◽  
Local Spin Density Approximation ◽  
Spin States ◽  
Density Approximation ◽  
Spin Polarized ◽  
Theoretical Evidence ◽  
Metal Overlayers ◽  
Structure Calculations

We present theoretical evidence for ferromagnetism in Ru and Rh overlayers on Ag(001). These predictions are based on ab-initio, spin-polarized, electronic-structure calculations within the framework of the local spin-density approximation. For Tc, Ru, Rh and Pd overlayers chemisorbed on Ag(001), only Ru and Rh exhibited ferromagnetism. Several metamagnetic spin states were found for the Ru overlayers.

ELECTRONIC STRUCTURE OF SOLIDS IN THE SELF-INTERACTION CORRECTED LOCAL-SPIN-DENSITY APPROXIMATION

1993 ◽  
Vol 04 (02) ◽  
pp. 417-424
Author(s):  
AXEL SVANE
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Tight Binding ◽  
Energy Functional ◽  
Descent Method ◽  
Steepest Descent Method ◽  
Orbital Method ◽  
Local Spin Density Approximation ◽  
Local Spin ◽  
Structure Calculations

An ab-initio implementation of self-interaction corrections (SIC) within local spin density (LSD) electronic structure calculations of solids is presented. The linear-muffin-tin orbital method is used in the tight-binding representation and with the atomic spheres approximation. The variational minimum of the SIC-LSD energy functional is found by the steepest descent method, i.e., no matrix diagonalizations are involved. Special care is taken to secure stability with respect to unitarian mixing of electron states. Applied to the transition metal monoxides and La 2 CuO 4 the SIC-LSD significantly improves the desription in comparison to LSD.

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