Correlation induced paramagnetic ground state in FeAl
2001 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 8719, no 19Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2001. Vol. 8719, no 19
transition-metal aluminides, density-functional theory, electronic-structure, magnetic-properties, lda+u method, insulators, spectra, systems, alloys
IdentifiersURN: urn:nbn:se:kth:diva-21080ISI: 000172027200038OAI: oai:DiVA.org:kth-21080DiVA: diva2:339777
QC 201005252010-08-102010-08-10Bibliographically approved