实验室磁场中晶体的第一性原理电子结构计算
First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields
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中文总结 AI 辅助
本文构建含规范场高斯型原子轨道的磁布洛赫基，大幅降低实验室磁场下晶体第一性原理电子结构计算的成本，通过重现石墨烯朗道能级谱验证方法有效性，为相关模拟提供实用途径。
中文摘要 AI 辅助
外磁场可定性重塑晶体的电子结构，为量子霍尔物理、朗道能级谱及场诱导拓扑相提供基础。然而，实验室尺度磁场下的第一性原理处理受限于磁通量量子化，该效应要求磁原胞的面积与外加磁场成反比，此类原胞包含大量化学原胞，致使实空间和平面波计算的成本过高。本文首次构建了由含规范场高斯型原子轨道的线性组合构成的磁布洛赫基，该基组纳入了磁平移对称性所需的磁场相位因子。该框架所需的基函数数量远少于相同磁超胞的实空间或平面波表示，且保留了以原子为中心的基组的稀疏性，从而大幅降低了计算成本。我们通过从头计算重现石墨烯的朗道能级谱，验证了该框架的有效性。该方法为模拟实验可及磁场下的晶体材料提供了实用途径。
英文摘要
External magnetic fields can qualitatively reshape the electronic structure of crystals, underpinning quantum Hall physics, Landau-level spectra and field-induced topological phases. Their first-principles treatment at laboratory-scale fields is, however, hindered by magnetic-flux quantization, which requires magnetic unit cells with areas inversely proportional to the applied field. Such cells contain a large number of chemical unit cells, rendering real-space and plane-wave calculations prohibitively expensive. Here we, for the first time, construct a magnetic Bloch basis built from linear combinations of gauge-including Gaussian-type atomic orbitals, which incorporate the magnetic-field phase factors required by magnetic translation symmetry. The framework requires far fewer basis functions than real-space or plane-wave representations of the same magnetic supercell and retains the sparsity of an atom-centred basis, together substantially reducing computational cost. We validate the framework by reproducing Landau-level spectrum of graphene from first principles. This approach provides a practical route to simulations of crystalline materials under experimentally accessible magnetic fields.
发表机构
- Fudan University（复旦大学）
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