Electronic and Magnetic Properties of Double Perovskites Nd2MgIrO6

Authors

  • Madhav Prasad Ghimire Condensed Matter Physics Research Center, Butwal, Rupandehi
  • Gopi Chandra Kaphle 1Condensed Matter Physics Research Center, Butwal, Rupandehi and Department of Physics, Tri-Chandra Multiple Campus, Ghantaghar, Kathmandu
  • R.K. Thapa 1Condensed Matter Physics Research Center, Butwal, Rupandehi and Department of Physics, Mizoram University, Aizawl 796009, Mizoram

DOI:

https://doi.org/10.3126/jnphyssoc.v3i1.14442

Keywords:

First-principles calculations, antiferromagnetism, Mott-Hubbard insulator.

Abstract

We have studied the electronic and magnetic properties of double perovskites Nd2MgIrO6 by means of full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). For the exchange-correlation potential, generalized gradient approximation (GGA) has been used. Based on our DFT calculations, Nd2MgIrO6 is found to have an antiferromagnetic (AFM) ground state. The material shows Mott-Hubbard type insulator, which is observed to occur due to strong correlation in Nd-4f and Ir-5d states in addition to large crystal distortion, observed in the system. Strong hybridization between O-2p, Ir-5d and Nd-4f electrons are observed from the density of states findings. Our results shows that the 5d electrons of Ir hybridize strongly with O-2p states close to the Fermi level giving rise to the insulating state with a Mott-gap of ~0.9 eV in Nd2MgIrO6. Our study suggests that the total magnetic moment reduces to 5.0 μB per formula unit as a result of itinerant super-exchange rather than the exchange interaction involving individual ions of Nd and Ir atoms.

Journal of Nepal Physical Society Vol.3(1) 2015: 50-54

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Published

2016-01-28

How to Cite

Ghimire, M. P., Kaphle, G. C., & Thapa, R. (2016). Electronic and Magnetic Properties of Double Perovskites Nd2MgIrO6. Journal of Nepal Physical Society, 3(1), 50–54. https://doi.org/10.3126/jnphyssoc.v3i1.14442

Issue

Vol. 3 No. 1 (2015)

Section

Articles

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