General First-Principles Approach to Crystals in Finite Magnetic Fields

2025/05/10 by Chih-Ting Lu, Yingwei Chen, Lü, Chengye +13
Biochemistry, Genetics and Molecular Biology · Chemistry · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Magnetic and Electromagnetic Effects #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2505.06585

openalex publication_date 2025/05/10 · openalex created_date 2025/10/09 · openalex updated_date 2026/07/28

Abstract

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of conventional plane-wave pseudopotential approaches in zero-field conditions. The versatility of this method is demonstrated through comprehensive applications to both molecular and crystalline systems, including calculations of magnetizabilities, magnetically induced currents, and magnetic energy bands. Furthermore, we provide rigorous proofs of two properties for crystals in uniform magnetic fields: the "strong translational symmetry" and "magnetic bands shift" phenomena.

Citations

• Second-order phase transition of silicon from a band insulator to metal induced by strong magnetic fields
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Ring currents
• Current Density-Functional Theory using meta-Generalized Gradient\n Exchange--Correlation Functionals
• Effective models for conductance in magnetic fields: derivation of Harper and Hofstadter models
• Berry Phase Effects on Electronic Properties
• Landau levels on the 2D torus: a numerical approach
• Chern Numbers in Discretized Brillouin Zone: Efficient Method of Computing (Spin) Hall Conductances
• Generalized Gradient Approximation Made Simple
• Special points for Brillouin-zone integrations
• A local exchange-correlation potential for the spin polarized case. i
• Self-Consistent Equations Including Exchange and Correlation Effects

Related

• Electronic Structure and Magnetic Properties of Solids
• Accurate crystal field Hamiltonians of single-ion magnets at mean-field cost
• Spectral density functional approach to electronic correlations and magnetism in crystals
• First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics
• Canonical band theory of non-collinear magnetism