A first principles study of Nd doped cubic LaAlO3 perovskite: mBJ plus U study

作者：Sandeep^*; Rai D P; Shankar A; Ghimire M P; Khenata R; Thapa R K

来源：Journal of Magnetism and Magnetic Materials, 2016, 417: 313-320.

DOI：10.1016/j.jmmm.2016.05.093

• DFT
• mBJ plus U
• DOS
• Band-gap
• Magnetic properties

The structural, electronic and magnetic properties of Nd-doped Rare earth aluminate, La1 - xNdxAlO3 (x=0-100%) are studied using the full potential linearized augmented plane-wave (FP-LAPW) method within the density functional theory. The effects of Nd substitution in LaAlO3 are studied using super-cell calculations. The electronic structures were computed using modified Beck Johnson (mBJ) potential based approximation with the inclusion of Coulomb energy (U) for Nd-4f state electrons. The La1 - xNdxAlO3 may possess half metallic behavior on Nd doping with finite density of states at E-F. The direct and indirect band gaps were studied as a function of Nd concentration in LaAlO3. The calculated magnetic moments in La1 - xNdxAlO3 were found to arise mainly from the Nd-4f state electrons. A probable half metallic nature is suggested for these systems with supportive integral magnetic moments and high spin polarized electronic structures in these doped cases at E-F. The controlled decrease in band gap with increase in concentration of Nd doping is a suitable technique for harnessing useful spintronic and magnetic devices.

• 出版日期2016-11-1