Structural, electronic and magnetic properties of RE2Ti3Si4 (RE = Gd, Tb, Er) compounds: A first principle study

• Excellent agreement is obtained for lattice parameters.
• Mulliken analysis is performed to analyze magnetic moment.
• Band structure and density of states are discussed.

Electronic and magnetic properties of the RE2Ti3Si4 (RE = Gd, Tb, Er) compounds have been investigated by means of LSDA + U method which is based on the density functional theory (DFT). Excellent agreement is obtained between the calculated and experimental values for the structural parameters, which indicates that the method we used at the present is reasonable. Mulliken analysis shows that RE (RE = Gd, Er) and Ti atoms lose charges while Si obtain charges. From the analysis of the density of states for the RE2Ti3Si4 (RE = Gd, Tb, Er) compounds, we can make the conclusion that Si mainly contributes to the bonding states, while Ti and RE contribute to the anti-bonding states. RE atoms exhibit strong magnetism, Ti atoms exhibit different magnetic strength in different compounds, while Si is non-magnetic because all the subshells are completely occupied by the majority and minority spin. In order to obtain believable magnetic moments, we revised our calculated results and realized expected values.