Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 99: 2D materials beyond graphene: TMDCs, silicene and relatives IV

O 99.10: Talk

Thursday, March 15, 2018, 17:30–17:45, MA 043

First-principles calculations on the electronic, magnetic, and optical properties of NiPS₃ — •Tae Yun Kim and Cheol-Hwan Park — Department of Physics, Seoul National University, Seoul 08826, Korea

Magnetic van der Waals layered materials of transition metal phosphorous trichalcogednides (TMPX₃) have attracted attention as candidates that can support two-dimensional magnetism [1]. Because of the presence of localized d electrons of transition metals, it is natural to expect that TMPX₃ compounds may show some interesting phenomena arising from correlation effects. A recent experimental study revealed that the magnetic structure significantly affects the optical properties of NiPS₃, one of TMPX₃ compounds that exhibits antiferromagnetic phase below the Neel temperature at 154 K [2]. In this contribution, we discuss the electronic, magnetic, and optical properties of NiPS₃ in light of the experimental results based on our first-principles calculations.

[1] J. Park, J. Phys. Condens. Matter 28, 301001 (2016). [2] S. Y. Kim, T. Y. Kim, L. J. Sandilands, S. Sinn, M.-C. Lee, J. Son, S. Lee, K.-Y. Choi, W. Kim, B.-G. Park, C. Jeon, H.-D. Kim, C.-H. Park, J.-G. Park, S. J. Moon, T. W. Noh, arXiv:1706.06259 (2017).