Structural, electronic, and magnetic properties of the possible pnictide superconductor BaFeAs2
Zisheng Gong, Jinyu Zou, Gang Xu
DOI 10.1103/PhysRevB.110.085128 · Physical Review B
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Abstract
Iron-based superconductors have sparked a large amount of research, but the comprehensive studies on the 112 family are still lacking. BaFeAs2 has been predicted as a promising candidate of an iron-based superconductor. Here we systematically study its stability, electronic structures, and magnetic orders from the first-principles calculations. According to the stacking manners and As distortion in the [Ba2As2] layer, four possible BaFeAs2 structures with P4/nmm, P21/m, I4/mmm, and I2mm symmetry are constructed. The calculations demonstrate that the most stable structure is determined to be I2mm symmetry, with the structure and valence state in [Fe2As2] layers closely resembling the characteristics of iron-based superconductors, as well as the electronic properties and stripe antiferromagnetic ground state. These findings are helpful for further research and comprehensive understanding of the 112-type iron-based superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LaFeAsO1-xFx Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| SmFeAsO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 55 | Pressure not reported | unknown |
| CaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 38 | Pressure not reported | unknown |
| SrFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 38 | Pressure not reported | unknown |
| BaFe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 38 | 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 |
| FeSe Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 65 | Pressure not reported | unknown |
| (Ca,Pr)FeAs2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | Pressure not reported | unknown |
| Ca1-xLaxFeAs2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 45 | Pressure not reported | unknown |
| BaFeAs2 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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