Noncollinear magnetic ground state of PrFeAsO
School of Physics, Huazhong University of Science and Technology - Wuhan 430074, China
2 Technische Universität Wien - Getreidemarkt 9/165TC, A-1060 Vienna, Austria, EU
3 International Center of Materials Physics, The Chinese Academy of Science - Shengyang 110015, China
Accepted: 18 December 2010
Noncollinear magnetic investigations of the ground state in PrFeAsO have been performed by the density-functional theory. We calculated the total energy and made structure optimization, and the electronic density of states of PrFeAsO was analyzed. There are three different magnetic structures in PrFeAsO defined by experiments. Based on these magnetic structures, we studied four collinear and four noncollinear cases. The ground state is found to take the ordering proposed by Zhao, in which the FeAs plane is of stripe antiferromagnetism and Pr spins are perpendicular to Fe spins. The electronic density of states indicates that for PrFeAsO the increase of the electron Coulomb interaction leads to a decrease in conductivity.
PACS: 74.25.Jb – Electronic structure (photoemission, etc.) / 74.70.Dd – Ternary, quaternary, and multinary compounds (including Chevrel phases, borocarbides, etc.)
© EPLA, 2011