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Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case.
- Source :
- Journal of Chemical Physics; 2017, Vol. 147 Issue 10, p1-14, 14p, 1 Chart
- Publication Year :
- 2017
-
Abstract
- Atheoretical treatment for the orbital response of an infinite, periodic system to a static, homogeneous, magnetic field is presented. It is assumed that the system of interest has an energy gap separating occupied and unoccupied orbitals and a zero Chern number. In contrast to earlier studies, we do not utilize a perturbation expansion, although we do assume the field is sufficiently weak that the occurrence of Landau levels can be ignored. The theory is developed by analyzing results for large, finite systems and also by comparing with the analogous treatment of an electrostatic field. The resulting many-electron Hamilton operator is forced to be hermitian, but hermiticity is not preserved, in general, for the subsequently derived single-particle operators that determine the electronic orbitals. However, we demonstrate that when focusing on the canonical solutions to the single-particle equations, hermiticity is preserved. The issue of gauge-origin dependence of approximate solutions is addressed. Our approach is compared with several previously proposed treatments, whereby limitations in some of the latter are identified. [ABSTRACT FROM AUTHOR]
- Subjects :
- MOLECULAR orbitals
ELECTRONIC structure
MAGNETIC fields
STATICS
PERTURBATION theory
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 147
- Issue :
- 10
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 125180247
- Full Text :
- https://doi.org/10.1063/1.5001261