IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
The magnetization of ×-Fe4N: theory vs. experiment
Autor/es:
. L. PELTZER Y BLANCÁ, J. DESIMONI, N. E. CHRISTENSEN, H. EMMERICH, S. COTTENIER
Revista:
PHYSICA STATUS SOLIDI B-BASIC RESEARCH
Editorial:
Wiley Blackwell (Blackwell Publishing)
Referencias:
Lugar: Hoboken, NJ; Año: 2008
ISSN:
0370-1972
Resumen:
By reviewing the experimental and theoretical literature on
γ′-Fe′-Fe
4
N, and by a systematic survey of predictions by the
LDA, PBE, WC, LDA + U (2×), PBE + U (2×) and B3PW91
exchange-correlation functionals, the structural, magnetic and
hyperfine properties of this material as well as their pressure
dependencies are interpreted. The hypothesis is put forward
that γ ′-FeU (2×), PBE + U (2×) and B3PW91
exchange-correlation functionals, the structural, magnetic and
hyperfine properties of this material as well as their pressure
dependencies are interpreted. The hypothesis is put forward
that γ ′-Fe′-Fe
4
N as found in Nature is exactly at a steep transition
between low-spin and high-spin behaviour. PBE + UU
(U = 0.4 eV) is identified as the most accurate exchangecorrelation
functional for this material, although it is needed
to fix the magnetization at the experimental value to obtain a
satisfying description. Remaining disagreement between theory
and experiment is pointed out. A recent experimental
claim for a giant magnetic moment in γ ′-FeU = 0.4 eV) is identified as the most accurate exchangecorrelation
functional for this material, although it is needed
to fix the magnetization at the experimental value to obtain a
satisfying description. Remaining disagreement between theory
and experiment is pointed out. A recent experimental
claim for a giant magnetic moment in γ ′-Fe′-Fe
4
N is discussed,
and is not reproduced by our calculations. We expect that the
new insight obtained in the present work can lead to a consistent
ab initio modeling of other materials in the iron-nitrogen
binary system. In an accompanying didactic section, the physics
behind some common exchange-correlation functionals is
outlined.modeling of other materials in the iron-nitrogen
binary system. In an accompanying didactic section, the physics
behind some common exchange-correlation functionals is
outlined.