Correlation induced paramagnetic ground state in FeAl.
Experimentally the intermetallic compound FeAl is known to be nonmagnetic, whereas conventional density functional theory calculations within the local density approximation always yield a ferromagnetic ground state with a magnetic moment at the Fe site of about 0.7 mu(B). We show that a correlation correction within the LDA+U scheme yields a nonmagnetic ground state for U>or=3.7 eV using two different implementations. The disappearance of the magnetic ground state occurs since Fe-t(2g) and Fe-e(g) manifolds are affected differently by a common U. For large values of U a magnetic solution reappears as expected for strong correlation.
Mohn
P
P
Department of Physics, University of Uppsala, Uppsala, Sweden.
Persson
C
C
Blaha
P
P
Schwarz
K
K
Novák
P
P
Eschrig
H
H