Crystal, spin, and electronic structure of the superconductor LiFeAs

作者：Li, Zhi; Tse, J. S.^*; Jin, C. Q.

来源：Physical Review B, 2009, 80(9): 092503.

DOI：10.1103/PhysRevB.80.092503

• antiferromagnetic materials
• crystal structure
• density functional theory
• electronic structure
• fluctuations in superconductors
• ground states
• iron compounds
• lithium compounds
• magnetic moments
• magnetisation
• spin fluctuations

The crystal, spin, and electronic structure of the "111"-type LiFeAs superconductor has been investigated by first-principles calculations based on the density-functional theory. It is found that the crystal structure and weak magnetism of metallic LiFeAs can be described by general gradient approximation and local spin-density approximation (LSDA). Both methods show LiFeAs is a weak correlated system with a striped antiferromagnetic ground state and the easy axis of magnetization is along the b direction of the magnetic unit cell. The magnetic unit cell is distorted from the tetragonal into an orthorhombic structure. The spin moment/Fe calculated by the LSDA method is 0.121 mu(B).

• 单位
  Saskatchewan; 中国科学院; Saskatoon