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.

Local spin‐density functional theory of noncollinear magnetism (invited)

1988 ◽  
Vol 63 (8) ◽  
pp. 3482-3486 ◽  
Author(s):  
J. Kübler ◽  
K.‐H. Höck ◽  
J. Sticht ◽  
A. R. Williams
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Local Spin

Generalized local-spin-density-functional theory

1991 ◽  
Vol 43 (1) ◽  
pp. 95-109 ◽  
Author(s):  
Yufei Guo ◽  
M. A. Whitehead
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Functional Theory ◽  
Local Spin

Calculations of the spin susceptibility and the electronic thermal effective mass of Be and Mg by spin density functional theory

1978 ◽  
Vol 56 (2) ◽  
pp. 266-279 ◽  
Author(s):  
L. Wilk ◽  
W. R. Fehlner ◽  
S. H. Vosko
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Local Spin Density Approximation ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Effective Masses ◽  
Experimental Values ◽  
Semi Empirical

The spin-density functional theory was used to calculate the electronic thermal effective masses (including electron–electron interactions) and the spin susceptibilities (via a variational principle) for beryllium and magnesium. The necessary exchange-correlation functionals were treated in the local-spin-density approximation. The single-particle electron states were calculated by the augmented-plane-wave method using a self-consistent muffin-tin potential. It was found that the calculated thermal effective masses agreed very well with semi-empirical results from fits to the Fermi surface. We conclude that the accepted values of the electron–phonon mass enhancement parameter λep are too large by approximately 50%. The theoretical spin susceptibiltiy for Be was found to be 0.47 × 10−6 (cgs volume units), in marked disagreement with the experimental values. For Mg we obtained the value 1.65 × 10−6 (cgs volume units).

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