Abstract
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.
Highlights
A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors
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
Summary
A Possible Ground State and Its Electronic Structure of a Mother Material (LaOFeAs) of New Superconductors. 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 relation to the present system, we have performed test calculations for LaOMnAs, LaONiP, and MnAs with NiAs structure In all of these test calculations, we have confirmed consistency between our results and other existing ones5,9) or experimental facts.10) In the actual calculations for LaOFeAs, we have studied six different magnetic states: 1) nonmagnetic (NM), 2) ferromagnetic (FM), 3) AFM with G-type [AFMG, Fig. 1(a)], 4) AFM with S-type [AFM-S, Fig. 1(b)], 5) AFM with CE1 Type [AFM-CE1, Fig. 1(c)], and 6) AFM with CE2 type [AFM-CE2, Fig. 1(d)].
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