First-Principle Study of Electronic Structure and Magnetic Properties of Tb2FeCrO6.

Sarita Lawaju; Shalika Bhandari; Dr. Santosh K. C.; Dr. Madhav Ghimire

doi:10.3390/IOCC_2020-07353

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First-Principle Study of Electronic Structure and Magnetic Properties of Tb2FeCrO6.

Sarita Lawaju

^{1, 2},

Shalika Bhandari

^{2, 3},

Dr. Santosh K. C.

⁴,

Dr. Madhav Prasad Ghimire

^{*

2, 5}

¹ M. Sc. Student; Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal
² Condensed Matter Physics Research Center, Butwal-11, Rupandehi, Nepal
³ Ph.D Student; Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal
⁴ Assistant Professor; San José State University, San Jose, California, United States
⁵ Associate Professor; Central Department of Physics, Tribhuvan University, Kirtipur, 44613, Kathmandu, Nepal

Published: 06 November 2020 by MDPI in The 2nd International Online Conference on Crystals session Crystalline Materials

https://doi.org/10.3390/IOCC_2020-07353

Abstract:

Electronic and magnetic properties of Tb₂FeCrO₆(TFCO) is investigated using density functional theory (DFT). TFCO shows the insulating property with band gap of 0.048 eV and 2.372 eV within generalized gradient approximation (GGA) and GGA+U respectively. The anti-ferromagnetic configuration, AFM2
[FeFeCrCr- ↑↓↑↓ ] is found to be ground state. Further, exchange coupling interactions are calculated to get depth knowledge on the magnetic realm of
TBCO.

Keywords: First-principle study; density functional theory; generalized gradient approximation; anti-ferromagnetic; magnetic exchange interaction

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