@inproceedings {741,
	title = {DFT analysis of electronic properties in bulk twisted ferromagnetic NiPS$_{3}$ across varying twist angles},
	booktitle = {Proceedings of the 44th Samahang Pisika ng Pilipinas Physics Conference},
	year = {2026},
	month = {17-20 Jun 2026},
	pages = {SPP-2026-1E-06},
	address = {Los Ba{\~n}os},
	abstract = {Nickel phosphorus trisulfide (NiPS$_{3}$) is a layered magnetic material whose electronic properties can be tuned through twistronics. Previous density functional theory (DFT) studies of twisted bulk ferromagnetic (FM) NiPS$_{3}$ reported a decrease in the magnitude of the total energy with increasing twist angle and identified a small band gap of 0.02 eV above the Fermi energy at a twist angle of 70{\textdegree}. Building on these findings, the present study further investigates the electronic behavior of twisted bulk FM NiPS$_{3}$ using self-consistent field DFT calculations. Twist angles from 5{\textdegree} to 85{\textdegree} in 10{\textdegree} increments were examined. The results show that the magnitude of the total energy decreases with increasing twist angle, consistent with previous observations. Density of states (DOS) analysis for the 65{\textdegree} twist configuration reveals a small band gap of 0.1 eV above the Fermi energy, suggesting potential semiconductor behavior upon doping. Corroborating the previously reported band gap near 70{\textdegree}, our finding suggest that twist angles near 65{\textdegree}-70{\textdegree} can induce small electronic band gaps in twisted bulk FM NiPS$_{3}$, highlighting the potential of twist-angle engineering for tuning its electronic properties in twistronic devices. These results indicate that twist angles near 65{\textdegree}-70{\textdegree} can induce small electronic band gaps in twisted bulk FM NiPS$_{3}$, highlighting the potential of twist-angle engineering for tuning its electronic properties in twistronic devices.},
	url = {https://proceedings.spp-online.org/article/view/SPP-2026-1E-06},
	author = {Francis Ivan L. Latoja and Gennevieve M. Macam}
}