The influence of doped rare earth elements on the some electronic properties of perovskite systems R_0.25Ca_0.75MnO ₃ (R = La, Nd, Eu, Tb, Ho, Y) is investigated using the density functional theory with Dmol3 code. The density of states, band structure, tolerance factor and Jahn-Teller splitting energy were calculated. By doping the different rare earth elements, the systems show different changing in the crystal structure, hopping amplitude, and electrical resistivity. Among these doping compounds, the Eu_0.25Ca_0.75MnO₃ exhibits the strongest structural change corresponding to the largest Jahn-Teller splitting. © 2010 Elsevier B.V. All rights reserved.

Linh N.H., Trang N.T., Cuong N.T., Thao P.H., Cong B.T.

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Từ khóa : Density functionals; Density of state; Doping compound; Electrical resistivity; Hopping amplitude; Jahn-Teller; Splitting energy; Structural change; Tolerance factor; Calcium; Crystal structure; Doping (additives); Electric conductivity; Electronic properties; Europium; Europium compounds; Holmium; Manganese; Manganese oxide; Perovskite; Rare earths; Density functional theory