Correlation induced paramagnetic ground state in FeAl -: art. no. 196401

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 greater than or equal to 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.