类海森堡模型框架下的金属二钙化物磁性：DFT 和蒙特卡洛方法

IF 0.4 4区计算机科学 Q4 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Communications Technology and Electronics Pub Date : 2023-12-13 DOI:10.1134/s1064226923100054

A. I. Kartsev, K. V. Obraztsov, P. V. Lega

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引用次数: 0

摘要

摘要基于密度泛函理论和蒙特卡罗模拟，研究了含有\(d\) -金属亚晶格的二维磁体的磁性。配体场现象和\(p{\text{-}}d\)轨道杂化的宏观性质得到了广泛的讨论。对于具有蜂窝和六角形\(d\) -金属亚晶格的二维材料中的磁性，我们推导了包含和不包含次近邻相互作用和高阶项的自旋子系统的有效哈密顿量。基于所提出的模型，对大范围化合物的临界温度\({{T}_{{\text{C}}}}\)进行估计。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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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来源期刊

Journal of Communications Technology and Electronics 工程技术-电信学

CiteScore

1.00

自引率

20.00%

发文量

170

审稿时长

10.5 months

期刊介绍： Journal of Communications Technology and Electronics is a journal that publishes articles on a broad spectrum of theoretical, fundamental, and applied issues of radio engineering, communication, and electron physics. It publishes original articles from the leading scientific and research centers. The journal covers all essential branches of electromagnetics, wave propagation theory, signal processing, transmission lines, telecommunications, physics of semiconductors, and physical processes in electron devices, as well as applications in biology, medicine, microelectronics, nanoelectronics, electron and ion emission, etc.