First-Principle Study of Electronic Structure and Magnetic Properties of Tb 2 FeCrO 6 .

Madhav Prasad Ghimire,Sarita Lawaju,Shalika Ram Bhandari,K C Santosh

Proceedings of The 2nd International Online Conference on Crystals（2020）

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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 ofTBCO.

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Key words

magnetic properties,electronic structure,tb<sub>2</sub>fecro<sub>6</sub>,first-principle

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