Investigating the Magnetic Properties of 2D Materials (Cr2C, CoS2, and VSe2) using Density Functional Theory Method for Spintronics Applications Megawati Ridwan Fitri (a), Iin Riananda Br Sinurat (a), M. Nursandi Yulianto (a), Puke Lajaladita Litle Mecci (b), Ikah Ning P. Permanasari (a), Septia Eka Marsha Putra (c), Abdul Rajak (a), Indra Pardede (a*)
a) Master Program of Physics, Faculty of Science, Sumatera Institute of Technology, Lampung Selatan, 35365, Indonesia
*indra.pardede[at]fi.itera.ac.id
b) Physics Department, Faculty of Science, Sumatera Institute of Technology, Lampung Selatan, Lampung, 35365, Indonesia
c) Physics Engineering Department, Faculty of Production and Industrial Technology, Sumatera Institute of Technology, Lampung Selatan, Lampung, 35365, Indonesia
Abstract
The search for suitable materials for spintronic applications is essential, especially for magnetic memory devices. Magnetic properties are essential for memory applications as they underpin data reading based on magnetism. Recently, various 2D materials can fabricated experimentally and show unusual behavior which can open possibility for spintronic applications. In this research, We investigate the magnetic properties of 2D Cr2C, CoS2, and VSe2 materials. Density functional theory (DFT) is employed using Car-Parrinello Vanderbilt Oda (CPVO) code. Magnetic anisotropy energy (MAE) calculated comes from magnetocrystalline anisptropy energy (MCAE) and magnetic dipole interaction (MDI). MCAE part calculated using total energy (TE) difference and grand canonical force theorem (GCFT). The optimized k-point of 12 x 12 x 1 was used for all calculations. The MCAE from TE are -0.03 meV/cell, -0.19 meV/cell, and -0.44 meV/cell for Cr2C, CoS2, and VSe2, respectively. We will analyze the MCAE values by using atomic resolved, k-resolved MCAE form GCFT results. In addition, the possible origin of positive and negative contribution in k-resolved will be discussed with the electronic structure along the perturbation theory.
Keywords: 2D Materials, Density Functional Theory, Magnetic Properties, Spintronic
