Munoz D, Illas F
Departament de Quimica Fisica & CeRQT Universitat de Barcelona, C. / Marti i Franques 1, 08028 Barcelona, Spain.
Phys Rev Lett. 2000 Feb 14;84(7):1579-82. doi: 10.1103/PhysRevLett.84.1579.
The in-plane nearest-neighbor Heisenberg magnetic coupling constant, J, of La2CuO4, Nd2CuO4, Sr2CuO2Cl2, YBa2Cu3O6, and undoped HgBa(2)Ca(n-1)Cu(n)O(2n+2+delta) ( 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 -135 meV ( n = 1) and approximately -160 meV ( 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 T(c).
通过精确的从头算组态相互作用计算，得出了La2CuO4、Nd2CuO4、Sr2CuO2Cl2、YBa2Cu3O6以及未掺杂的HgBa(2)Ca(n - 1)Cu(n)O(2n + 2 + δ)（n = 1,2,3）的面内最近邻海森堡磁耦合常数J。对于前四种化合物，理论J值与实验结果在数量上一致。对于基于汞的化合物，预测值为-135毫电子伏特（n = 1）和约-160毫电子伏特（n = 2,3），后者比之前的情况大得多，并且对于n = 3，随压力增加。然而，所有这些层状铜酸盐中决定J的物理机制似乎是相同的。此外，计算表明J与Tc之间可能存在关系。
