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Updated: Jan 10, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
General First-Principles Approach to Crystals in Finite Magnetic Fields
Chengye Lü1, Yingwei Chen1, Yuzhi Wang2,3
1Fudan University, Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, State Key Laboratory of Surface Physics, and Department of Physics, Shanghai 200433, China.
Abstract:
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.
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