First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields
Abstract
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.
Related
- First-principles calculations of electronic structure
- First-Principles Study of Magnetism, Electronic Structure, and Bonding in Nb-Mn-Ge Kagome Compounds
- First-Principles Study of I2 and CH3I Adsorption on Transition Metal Decorated 2D-Material substrates : Insights from Electronic Structure and Reaction Kinetics
- Electronic Structure and Band-Edge Character of Ga-Substituted α-Al2O3: A First-Principles Study
- Multivalley 3D Electronic Structure of PbSe from Soft-X-Ray ARPES and First-Principles Calculations
BibTeX
@misc{wang2026firstprinciples,
title = {{First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields}},
author = {Sichao Wang and Chengye Lü and Xingao Gong and Yingwei Chen and Hongjun Xiang},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.01053},
eprint = {2609.01053},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.01053},
}
RIS
TY - UNPB
TI - First-Principles Electronic Structure Calculation of Crystals in Laboratory Magnetic Fields
AU - Sichao Wang
AU - Chengye Lü
AU - Xingao Gong
AU - Yingwei Chen
AU - Hongjun Xiang
PY - 2026
DA - 2026/09/01
PB - arXiv
DO - 10.48550/arxiv.2609.01053
UR - https://arxiv.org/abs/2609.01053
AB - 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.
ER -