Accurate Prediction of Large Antiferromagnetic Interactions in High- Tc HgBa2Can−1CunO2n+2+δ ( n=2,3) Superconductor Parent Compounds
D. Muñoz, F. Illas, I. de P. R. Moreira
DOI 10.1103/PhysRevLett.84.1579 · Physical Review Letters
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Abstract
The in-plane nearest-neighbor Heisenberg magnetic coupling constant, J, of La2CuO4, Nd2CuO4, Sr2CuO2Cl2, YBa2Cu3O6, and undoped HgBa2Can−1CunO2n+2+δ ( n=1,2,3) is calculated from accurate ab initio configuration interaction calculations. For the first four compounds, the theoretical J values are in quantitative agreement with experiment. For the Hg-based compounds the predicted values are −135meV ( n=1) and ∼−160meV ( n=2,3), the latter being much larger than in previous cases and, for n=3, increasing with pressure. Nevertheless, the physics governing J in all these layered cuprates appears to be the same. Moreover, calculations suggest a possible relationship between J and Tc.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| HgBa2Ca2Cu3O8+δ Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 133 | Pressure unresolved | unknown |
| HgBa2Ca2Cu3O8+δ Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 164 | 31 GPa | unknown |
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