Density functional theory of born couplings: Consequences for electron flow in JahnTeller molecules and superconductors
Abstract
The dynamics of JahnTeller systems has recently been discussed in terms of generalized electronic charge and current densities in nuclearcoordinate space. The introduction of the electronic phase as a function of both electronic and nuclear coordinates, in addition to the electronic density, was a crucial component of this formulation. Here, a densitybased treatment of Born Couplings is derived from firstprinciples quantum mechanics beyond the BornOppenheimer approximation. Because of the degenerate electronic configuration of a JahnTeller molecule, there are an infinite number of waves in which the charge distribution can be oriented for the same energy, leading to a vanishing bond hardness for the molecular in the symmetric nuclear configuration. Further, the moving nuclear framework serves as the perturbation necessary to define the orientation of the charge density, leading to unhindered rotation of the charge cloud. This leads to the dynamical JahnTeller problem, namely, the Coupling of electronic and nuclear motions through the Born coupling terms. Applications to superconductivity theory are discussed. 69 refs., 3 figs.
 Authors:

 Universitaet Bonn (Germany)
 Publication Date:
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 494182
 Resource Type:
 Journal Article
 Journal Name:
 International Journal of Quantum Chemistry
 Additional Journal Information:
 Journal Volume: 56; Journal Issue: 5; Other Information: PBD: 5 Dec 1995
 Country of Publication:
 United States
 Language:
 English
 Subject:
 66 PHYSICS; 40 CHEMISTRY; JAHNTELLER EFFECT; BORNOPPENHEIMER APPROXIMATION; SUPERCONDUCTORS; MOLECULES; FUNCTIONAL MODELS; ELECTRON DENSITY; CURRENT DENSITY
Citation Formats
Sukumar, N. Density functional theory of born couplings: Consequences for electron flow in JahnTeller molecules and superconductors. United States: N. p., 1995.
Web. doi:10.1002/qua.560560502.
Sukumar, N. Density functional theory of born couplings: Consequences for electron flow in JahnTeller molecules and superconductors. United States. doi:10.1002/qua.560560502.
Sukumar, N. Tue .
"Density functional theory of born couplings: Consequences for electron flow in JahnTeller molecules and superconductors". United States. doi:10.1002/qua.560560502.
@article{osti_494182,
title = {Density functional theory of born couplings: Consequences for electron flow in JahnTeller molecules and superconductors},
author = {Sukumar, N},
abstractNote = {The dynamics of JahnTeller systems has recently been discussed in terms of generalized electronic charge and current densities in nuclearcoordinate space. The introduction of the electronic phase as a function of both electronic and nuclear coordinates, in addition to the electronic density, was a crucial component of this formulation. Here, a densitybased treatment of Born Couplings is derived from firstprinciples quantum mechanics beyond the BornOppenheimer approximation. Because of the degenerate electronic configuration of a JahnTeller molecule, there are an infinite number of waves in which the charge distribution can be oriented for the same energy, leading to a vanishing bond hardness for the molecular in the symmetric nuclear configuration. Further, the moving nuclear framework serves as the perturbation necessary to define the orientation of the charge density, leading to unhindered rotation of the charge cloud. This leads to the dynamical JahnTeller problem, namely, the Coupling of electronic and nuclear motions through the Born coupling terms. Applications to superconductivity theory are discussed. 69 refs., 3 figs.},
doi = {10.1002/qua.560560502},
journal = {International Journal of Quantum Chemistry},
number = 5,
volume = 56,
place = {United States},
year = {1995},
month = {12}
}