Jahn-Teller energy dependence of Curie temperature in La1-x (Ca/Sr)xMnO3

Atomistic simulation has been performed on La1-x (Ca/Sr)(x)MnO3 to investigate the change of Jahn-Teller energy E-JT and its quantitative dependence of the Curie temperature T-C. When the doping density x increases from 0 to 0.33 (0.25), it is found that EJT of La1-xCaxMnO3 (La1-xSrxMnO3) decreases from 0.5 eV to 0.17 (0.1) eV. When the pressure changes from 0 to 4.5 GPa, EJT of La0.75Ca0.25MnO3 (La0.89Sr0.11MnO3) decreases from 0.14 (0.18) eV to 0.07 (0.09) eV. With E-JT and estimated bandwidth W, we calculated T-C, which agrees well with experimental data, especially in the case of being under pressure. It is also found that about 75% enhancement of T-C is contributed by E-JT and the rest by W. Therefore, we propose that E-JT plays a main role, whereas W plays a much less but not negligible role on T-C.