Abstract
A combined approach of molecular modeling and experiment has been applied to optimize the electrical conductivity of
La
Cr
O
3
by screening all group IIa elements that may partially substitute La. Electronic structures of both doped and undoped
La
Cr
O
3
have been calculated and a semiconducting state for
M
2
+
-doped
La
Cr
O
3
has been demonstrated. Both theoretical and experimental results reveal that electrical conductivity of
La
Cr
O
3
is increased by doping Ca, Sr, and Ba and reaches a maximum value with Ca. The mechanism of doping behavior for all group IIa elements is discussed which may be of interest to electrode design for solid oxide fuel cells.