General First-Principles Approach to Crystals in Finite Magnetic Fields
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field that allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials at a comparable time complexity to 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 band shift" phenomena.
Authors
- Quansheng Wu (ORCID: https://orcid.org/0000-0002-9154-4489)
- Fang Zhong (ORCID: https://orcid.org/0000-0002-5850-4960)
- Hongjun Xiang (ORCID: https://orcid.org/0000-0002-9396-3214)
- Zhihao Dai
- Yuzhi Wang (ORCID: https://orcid.org/0000-0001-6962-6659)
- Xin-Gao Gong (ORCID: https://orcid.org/0000-0001-7539-5471)
- Cheng-Ye Lü (ORCID: https://orcid.org/0009-0007-2400-1154)
- Yingwei Chen (ORCID: https://orcid.org/0009-0008-5754-1242)
Institutions
- Chinese Academy of Sciences (CN)
- Fudan University (CN)
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ)
- Institute of Physics (CN)
- University of Chinese Academy of Sciences (CN)
- State Key Laboratory of Surface Physics
Publication Details
- Journal
- Physical Review Letters
- Published
- 2025-10-01
- DOI
- https://doi.org/10.1103/74bb-qmp8
- Citations
- 1
- Primary Topic
- Magnetism in coordination complexes
- Type
- article
- Field-Weighted Citation Impact
- 0.43