Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface
GuangTao Wang, Yumin Qian, Gang Xu, Xi Dai, Zhong Fang
DOI 10.1103/PhysRevLett.104.047002 · Physical Review Letters
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Abstract
The electronic structures of FeAs compounds are sensitive to FeAs bonding, which is described unsuccessfully by the local density approximation (LDA). Treating the multiorbital fluctuations from ab inito LDA+Gutzwiller method, we can now predict the correct FeAs bond length and bonding strength, which will explain the observed “soft phonon.” The bands are narrowed by a factor of 2 from their LDA widths. The d3z2−r2 orbital is pushed up to cross the Fermi level, forming a three-dimensional Fermi surface, which reduces the anisotropy. The interorbital Hund’s coupling J rather than U plays a crucial role in obtaining these results.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaOFeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50 | Pressure not reported | onset |
| BaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| LaO0.9F0.1FeAs Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Ba0.6K0.4Fe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Ba(Fe0.926Co0.074)2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Ba1-xKxFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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