A systematic study of LaAlO3 with variation of Nd doping, case of band gap tuning: A first principles method

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

来源：Modern Physics Letters B, 2016, 30(4): 1650028.

DOI：10.1142/S0217984916500287

• Density functional theory
• doping
• band gaps
• magnetic moment

In this paper, the structural, electronic and magnetic properties of Nd-doped rare earth aluminate, La1-xNdxAlO3 (x = 0%-100%) is studied using the first-principles full potential linearized augmented plane wave (FP-LAPW) method. The effects of partial Nd substitution for La in LaAlO3 are studied using supercell calculations. The electronic structure analysis indicates La1-xNdxAlO3 to be a probable half metal within the spin polarized generalized gradient approximation (GGA). The direct and indirect band gaps are reported and were analyzed as a function of concentration of Nd doping on LaAlO3. The calculated magnetic moments in La1-xNdxAlO3 were found to arise mainly from the Nd-4f electrons which manifest the magnetic nature of the system. The significant band gap narrowing with increase in doping concentration may find important applications in optoelectronic devices.

• 出版日期2016-2-10