Crystal, spin, and electronic structure of the superconductor LiFeAs
Zhi Li, J. S. Tse, C. Q. Jin
DOI 10.1103/PhysRevB.80.092503 · Physical Review B
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Abstract
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 0.121μB.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaO1-xFxFeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26 | Pressure not reported | unknown |
| LiFeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 18 | Pressure not reported | unknown |
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