scholarly journals Accounting for spin fluctuations beyond local spin density approximation in the density functional theory

2012 ◽  
Vol 86 (6) ◽  
Author(s):  
L. Ortenzi ◽  
I. I. Mazin ◽  
P. Blaha ◽  
L. Boeri
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Spin Fluctuations ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Functional Theory ◽  
Local Spin ◽  
The Density Functional Theory

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.

AB Initio Calculations for Defects in Silicon-Based Amorphous Semiconductors

1992 ◽  
Vol 258 ◽  
Author(s):  
Nobuhiko Ishii ◽  
Tatsuo Shimizu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Density Functional ◽  
Amorphous Semiconductors ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Silicon Based

ABSTRACTWe have calclulated the ESR hyperfine parameters of threefold-coordinated Si atoms and twofold-coordinated P and N atoms in Si-based amorphous semiconductors using the density functional theory with a local-spin-density approximation. These calculated results have been compared with the observed ESR results.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

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
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