Descripció:
The in-plane nearest-neighbor Heisenberg magnetic coupling constant,
J
, of
La
2
CuO
4
,
Nd
2
CuO
4
,
Sr
2
CuO
2
Cl
2
,
YBa
2
Cu
3
O
6
, and undoped
HgBa
2
Ca
n
−
1
Cu
n
O
2
n
+
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
−
135
meV
(
n
=
1
) and
∼
−
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
.