First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

Authors

  • Shalika Ram Bhandari Condensed Matter Physics Research Center, Butwal, Rupandehi, Nepal and Department of Physics, Bhairahawa Multiple Campus, Tribhuwan University, Rupandehi
  • Ram Kumar Thapa Condensed Matter Physics Research Center, Butwal, Rupandehi, Nepal and Department of Physics, Mizoram University, Aizawl 796009, Mizoram
  • Madhav Prasad Ghimire Condensed Matter Physics Research Center, Butwal, Rupandehi

DOI:

https://doi.org/10.3126/jnphyssoc.v3i1.14448

Keywords:

Density functional theory, lanthanide cuprates, electron-correlation effects, ferromagnetic Mottinsulator

Abstract

Electronic and magnetic properties of La4Ba2Cu2O10 had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La4Ba2Cu2O10 is found to have a ferromagnetic (FM) ground state. The material undergo charge-transfer type insulator to Mott-Hubbard type insulator transition which happens due to strong correlation in La-4f and Cu-3d states. Our results show that the 3d electrons of Cu hybridize strongly with O-2p states near the Fermi level giving rise to the insulating state of La4Ba2Cu2O10. Our study suggests that the enhanced magnetic moment is a result of itinerant exchange rather than the exchange interaction involving individual ions of Cu atoms. The total magnetic moment calculated in the present studies is 2 μB per unit cell for La4Ba2Cu2O10.

Journal of Nepal Physical Society Vol.3(1) 2015: 89-96

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Published

2016-01-28

How to Cite

Bhandari, S. R., Thapa, R. K., & Ghimire, M. P. (2016). First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10. Journal of Nepal Physical Society, 3(1), 89–96. https://doi.org/10.3126/jnphyssoc.v3i1.14448

Issue

Vol. 3 No. 1 (2015)

Section

Articles

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