Doped rare - earth elements Calcium manganese Density functional theory Doping compound
Issue Date:
2010
Publisher:
Computational Materials Science
Citation:
Volume: 50, Issue: 1, Page : 2-5
Abstract:
The influence of doped rare earth elements on the some electronic properties of perovskite systems
R0.25Ca0.75MnO 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 Eu0.25Ca0.75
MnO3 exhibits the strongest structural change corresponding to the largest Jahn-Teller splitting. ?? 2010
Elsevier B.V. All rights reserved.
