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Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case.

Authors :
Springborg, Michael
Molayem, Mohammad
Kirtman, Bernard
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]

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