Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals
File(s)
Accepted version
Author(s)
Type
Journal Article
Abstract
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d orbitals. This paper derives the most general s,p, and d orbital Hubbard-like Hamiltonians consistent with the relevant symmetries, and presents them in ways convenient for practical calculations. We use the full configuration interaction method to study p and d orbital dimers and compare results obtained using the correct Hamiltonian and the collinear and vector Stoner Hamiltonians. The Stoner Hamiltonians can fail to describe properly the nature of the ground state, the time evolution of excited states, and the electronic heat capacity.
Date Issued
2016-02-01
Date Acceptance
2015-11-05
Citation
Physical Review B, 2016, 93
ISSN
1550-235X
Publisher
American Physical Society
Journal / Book Title
Physical Review B
Volume
93
Replaces
10044/1/29507
Copyright Statement
This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
License URL
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Identifier
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.075101
Grant Number
EP/K038141/1
EP/G036888/1
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
LOCALIZED MAGNETIC STATES
TRANSITION-METALS
COMPLEX SPECTRA
CONFIGURATION-INTERACTION
DOUBLE EXCITATIONS
FERROMAGNETISM
EXCHANGE
PHASE
MODEL
Fluids & Plasmas
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published
Article Number
075101