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Magnetic Properties of Metal Dichalcogenide in the Frame of Heisenberg-Like Model: DFT and Monte-Carlo Methods

  • RADIO PHENOMENA IN SOLIDS AND PLASMA
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Abstract

We study magnetism in the 2D magnets with a \(d\)-metal sub-lattice based on the density functional theory and Monte-Carlo simulations. The phenomena of ligand field and the macroscopic nature of \(p{\text{-}}d\) orbitals hybridization has been discussed widely. For a magnetism in the 2D materials with a honeycomb and hexagonal \(d\)-metal sub-latices we derive an effective Hamiltonian for a spin subsystem with and without inclusion next nearest-neighbors interaction and higher-order terms. Based on the proposed models critical temperature \({{T}_{{\text{C}}}}\) for a wide range of compounds estimated.

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ACKNOWLEDGEMENTS

Simulation results were obtained using the equipment of Shared Resource Center “Far Eastern Computing Resource”IACP FEB RAS (https://cc.dvo.ru (accessed on 20 March 2022)). We are also grateful to the Shared Facility Center resources ”Data Center of FEB RAS” (Khabarovsk) [47] where the further data processing was performed. Results consistencies with the available experimental data were analyzed by Petr Lega within the framework of the state task at Kotelnikov Institute of Radio Engineering and Electronics, RAS.

Funding

This work was supported by the Russian Science Foundation, project no. 22-23-01189.

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Authors and Affiliations

  1. Computing Center of the Far Eastern Branch of the Russian Academy of Sciences Kim Yu Chen Str., 65, 680000, Khabarovsk, Russia

    A. I. Kartsev & K. V. Obraztsov

  2. Kotelnikov Institute of Radioengineering and Electronics, Russian Academy of Sciences, 125009, Moscow, Russia

    P. V. Lega

  3. Peoples’ Friendship University of Russia (RUDN University), 117198, Moscow, Russia

    A. I. Kartsev & P. V. Lega

  4. Bauman Moscow State Technical University, 105005, Moscow, Russia

    A. I. Kartsev & P. V. Lega

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  1. A. I. Kartsev
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Correspondence to A. I. Kartsev.

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Kartsev, A.I., Obraztsov, K.V. & Lega, P.V. Magnetic Properties of Metal Dichalcogenide in the Frame of Heisenberg-Like Model: DFT and Monte-Carlo Methods. J. Commun. Technol. Electron. 68, 1169–1190 (2023). https://doi.org/10.1134/S1064226923100054

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