Events The 2nd International Online Conference on Crystals

Event submissions

Published

10.3390/IOCC_2020-07353

This submission belongs to the session B. Crystalline Materials of the event The 2nd International Online Conference on Crystals

Published date

06 Nov, 2020

Citation

Sarita Lawaju, Shalika Bhandari, Dr. Madhav Prasad Ghimire, Dr. Santosh K. C., First-Principle Study of Electronic Structure and Magnetic Properties of Tb₂FeCrO₆., in Proceedings of The 2nd International Online Conference on Crystals, 10 November–20 November 2020, MDPI: Basel, Switzerland, 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

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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