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A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors

2008; Physical Society of Japan; Volume: 77; Issue: 5 Linguagem: Inglês

10.1143/jpsj.77.053709

1347-4073

Shoji Ishibashi, Kiyoyuki Terakura, Hideo Hosono,

Inorganic Chemistry and Materials

The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density functional theory. The present calculation predicts that the ground state of LaOFeAs is antiferromagnetic with a stripe type magnetic moment alignment leading to orthorhombic symmetry of the crystal. In this particular magnetic state, the density of states at the Fermi level is very small. On the other hand, LaOFeP has turned out to be paramagnetic and a good metal. Implications of the results regarding the experimental observations will also be presented.