二维量子结构密度泛函理论模拟数据集

二维量子结构密度泛函理论模拟主要使用VASP软件、Wannier90软件与数值计算。通过第一性原理计算不同堆垛方式下双层MnBi2Te4的层间交换能、基态能量、能带结构和投影态密度分布，分析不同堆垛结构对应磁基态能量以及拓扑性质。另外计算了对于2H堆垛情况下的滑移铁电性质，主要利用VASP中CI-NEB方法计算了铁电开关能垒变化。MinBiTe电子性质采用密度泛函理论（VASP）方法计算，交换-关联作用由Hubbard U参数（GGA+U，U=3eV）方法近似描述；自旋相关输运由DFT结合非平衡Green函数法（NEGF）来自洽求解（QuantumATK 2021软件包）；采用LCAO完备基和PseudoDojo赝势，交换-关联作用由Hubbard U（SGGA+U，U=1.8eV）方法描述；其计算能带与VASP很好吻合。实空间的mesh网格截断在155Hartree，倒空间采用11x11x151个k点mesh网格用于自洽求解。完成了4000个原子模拟，亚10nm精度。理论模拟主要在中国科学院半导体研究所超晶格国家重点实验室进行，时间跨度：2018年5月-2022年12月。Density functional theory (DFT) simulations of two-dimensional (2D) quantum structures primarily utilize VASP, Wannier90 software packages and numerical calculation methods. First-principles calculations are conducted to derive the interlayer exchange energy, ground-state energy, band structure and projected density of states (PDOS) of bilayer MnBi₂Te₄ under various stacking configurations, followed by analysis of the magnetic ground-state energy and topological properties corresponding to each stacking structure. Additionally, the sliding ferroelectric properties under the 2H stacking configuration are calculated, and the variation of ferroelectric switching energy barrier is mainly computed using the CI-NEB method implemented in VASP. The electronic properties of MinBiTe are calculated via DFT (VASP), where the exchange-correlation interaction is approximated by the Hubbard U parameter scheme (GGA+U, U=3 eV). Spin-dependent transport is solved self-consistently by combining DFT with the non-equilibrium Green's function (NEGF) method using the QuantumATK 2021 software package. For these calculations, the linear combination of atomic orbitals (LCAO) complete basis set and PseudoDojo pseudopotentials are adopted, and the exchange-correlation interaction is described by the Hubbard U approach (SGGA+U, U=1.8 eV); the calculated band structures agree well with those obtained from VASP-based calculations. The real-space mesh cutoff is set to 155 Hartree, and a 11×11×151 k-point mesh is employed for reciprocal-space self-consistent calculations. Simulations involving up to 4000 atoms are performed with a sub-10 nm accuracy. All theoretical simulations are mainly conducted at the State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, during the period from May 2018 to December 2022.

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背景概述

该数据集基于密度泛函理论，使用VASP等软件对二维量子结构进行第一性原理模拟，重点分析了双层MnBi2Te4的磁基态能量、能带结构和铁电性质。研究涉及4000个原子模拟，达到亚10纳米精度，时间跨度为2018年至2022年，由中国科学院半导体研究所超晶格国家重点实验室完成。