@inproceedings {739,
	title = {Antiferromagnetic ground state, band structure, and band gap of nickel tellurite using PBE GGA+U},
	booktitle = {Proceedings of the 44th Samahang Pisika ng Pilipinas Physics Conference},
	year = {2026},
	month = {17-20 Jun 2026},
	pages = {SPP-2026-PB-23},
	address = {Los Ba{\~n}os},
	abstract = {Perovskite oxides, such as nickel tellurite, have been an interesting subject of research due to their potential applications as magnetoresistive compounds and ionic conductors. The antiferromagnetic nature of nickel tellurite has been established both experimentally and via first-principles investigation from earlier studies. Although the specific type of antiferromagnetic configuration and the band gap of the primitive cell nickel tellurite have previously been determined using standard PBE GGA calculations, the strong correlation among nickel{\textquoteright}s 3d orbital electrons warrant further examination of the magnetic and electronic characteristics of the material using a Hubbard parameter. While the results of our PBE GGA+U calculations agree with the previous study predicting a G-type antiferromagnetic ground state for NiTeO$_{3}$, it highlighted the larger ground state energy difference among the magnetic configurations. The use of Hubbard parameter (U(Ni 3d) = 10.0 eV, U(O 2p) = 2.0 eV) further indicated wider band gaps among the different magnetic configurations of nickel tellurite.},
	url = {https://proceedings.spp-online.org/article/view/SPP-2026-PB-23},
	author = {Xavier Romy O. Bra{\~n}a and Gennevieve M. Macam}
}
@conference {698,
	title = {First-principles investigation of multiferroic properties of nickel telluride oxides},
	year = {2024},
	month = {10{\textendash}16 Nov 2024},
	pages = {WS-06},
	publisher = {Asian Network School and Workshop on Complex Condensed Matter Systems 2024},
	address = {Chulalongkorn University, Bangkok and Suranaree University of Technology, Nakhon Ratchasima},
	abstract = {Multiferroic materials exhibiting coupling between magnetic and ferroelectric properties have gained considerable attention due to their potential applications in next-generation electronics, highly sensitive sensors, solid-state refrigeration, and data-storage technologies. Nickel-based compounds have interesting quantum physical states such as quantum multiferroics and spin-flip-induced ferroelectrics. The constituent compounds of NiO-TeO$_{2}$ binary phase diagram have received significant research interest due to their magnetic properties and exhibit either low-dimensional or spin-frustrated lattices along with lone pair Te$^{4}$$^{+}$ ions which is a plausible way to explore the spin-induced multiferroic behavior. First-principles methods particularly density functional theory (DFT) calculations played a crucial role in determining the multiferroic properties of materials. DFT-bolstered experimental studies suggested spin-driven modulations of the chemical bond between magnetic 3d orbitals of Ni atom and ligand 2p orbitals of O atom may yield a spontaneous polarization along the bond direction and has been considered as a possible mechanism for high-order magnetoelectric effect in nickel telluride oxides. However, more studies need to be conducted to ascertain the multiferroic properties of nickel telluride oxides. In this study, we applied first-principles DFT calculations to investigate the electronic, magnetic, and multiferroic properties, and determine the mechanisms enabling the multiferroic behavior of nickel telluride oxides. Preliminary results of the DFT calculations for NiTeO$_{3}$ and NiTeO$_{4}$ suggests they likely have antiferromagnetic behavior. These computational results align with the findings of the experimental studies conducted on these materials.},
	url = {https://indico.cern.ch/event/1450400/},
	author = {Xavier Romy O. Bra{\~n}a and Gennevieve M. Macam}
}