期刊
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
卷 77, 期 5, 页码 -出版社
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.77.053709
关键词
LaOFeAs; electronic structure; ab initio calculation
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.
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