Computer simulation study of La1−xCaxMnO3

The atomistic simulation techniques are used to study La1−xCaxMnO3. Various possible structures of La0.333Ca0.667MnO3 are studied. It is found that the Wigner-crystal model is more energetically favorable than the Bi-stripe model. It is also found that Ca doping site has substantial effect on structure of La0.5Ca0.5MnO3. Two most energetically favorable La0.5Ca0.5MnO3 structures are found. They have an ordered arrangement of La3+ and Ca2+ ions and different arrangements of Mn3+ and Mn4+ ions, which may affect the charge, orbital and magnetic ordering in La0.5Ca0.5MnO3. It is also found that the ordered distribution of Ca is energetically more favorable than the random distribution of Ca in La0.5Ca0.5MnO3 at low temperature.