SPIN-CHARGE STRUCTURE OF QUANTUM WIRES COUPLED TO ELECTRON RESERVOIRS

We report the correlated charge and spin density distributions in a quantum wire coupled to electron reservoirs. It is found that charging the wire because of the electron density redistribution between the wire and reservoirs results in the increase of the critical electron density, below which the spontaneous spin polarization appears. The distributions of the electron densities with spin up and spin down along the wire have components oscillating in opposite phases with the wave vector 2kF, kF being the Fermi wave vector. As a result the antiferromagnetic spin order appears, with one of the spin components spontaneously predominating. The charge density distribution is close to the Wigner order with the small amplitude of the 4kF charge-density waves.

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Errors in electron density maps and the use of integrated densities in the study of charge density distributions

Acta Crystallographica Section B ◽

10.1107/s0567740868003420 ◽

1968 ◽

Vol 24 (7) ◽

pp. 925-929 ◽

Cited By ~ 17

Author(s):

P. Coppens ◽

W. C. Hamilton

Keyword(s):

Charge Density ◽

Electron Density ◽

Density Distributions ◽

Density Maps

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Systematic Experimental Charge Density: Linking Structural Modifications to Electron Density Distributions

Chemistry Letters ◽

10.1246/cl.140929 ◽

2015 ◽

Vol 44 (1) ◽

pp. 2-9 ◽

Cited By ~ 3

Author(s):

Isabelle L. Kirby ◽

Mateusz B. Pitak ◽

Simon J. Coles ◽

Philip A. Gale

Keyword(s):

Charge Density ◽

Electron Density ◽

Structural Modifications ◽

Density Distributions ◽

Experimental Charge Density

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High-temperature charge density wave correlations in La1.875Ba0.125CuO4 without spin–charge locking

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.1708549114 ◽

2017 ◽

Vol 114 (47) ◽

pp. 12430-12435 ◽

Cited By ~ 41

Author(s):

H. Miao ◽

J. Lorenzana ◽

G. Seibold ◽

Y. Y. Peng ◽

A. Amorese ◽

...

Keyword(s):

High Temperature ◽

Charge Density ◽

Density Wave ◽

Charge Density Waves ◽

Charge Ordering ◽

Density Waves ◽

Spin Correlations ◽

Spin Order ◽

Charge Correlations ◽

Ordering Transition

Although all superconducting cuprates display charge-ordering tendencies, their low-temperature properties are distinct, impeding efforts to understand the phenomena within a single conceptual framework. While some systems exhibit stripes of charge and spin, with a locked periodicity, others host charge density waves (CDWs) without any obviously related spin order. Here we use resonant inelastic X-ray scattering to follow the evolution of charge correlations in the canonical stripe-ordered cuprate La1.875Ba0.125CuO4 across its ordering transition. We find that high-temperature charge correlations are unlocked from the wavevector of the spin correlations, signaling analogies to CDW phases in various other cuprates. This indicates that stripe order at low temperatures is stabilized by the coupling of otherwise independent charge and spin density waves, with important implications for the relation between charge and spin correlations in the cuprates.

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Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

Canadian Journal of Chemistry ◽

10.1139/v96-141 ◽

1996 ◽

Vol 74 (6) ◽

pp. 1253-1262 ◽

Cited By ~ 1

Author(s):

Jordi Mestres ◽

Miquel Duran ◽

Juan Bertrán

Keyword(s):

Charge Density ◽

Electron Density ◽

Hydrogen Transfer ◽

Correlation Energy ◽

Topological Analysis ◽

Electronic Nature ◽

Density Distributions ◽

Density Maps ◽

Density Analysis ◽

A Charge

A comparative electronic analysis of the generally termed hydrogen transfers between CH4 and the CH3+, CH3•, and CH3− fragments is presented. These systems are taken as simple models of hydride (H−), hydrogen (H•), and proton (H+) transfers between two carbon fragments (in these simple cases being modelized by two CH3+, CH3•, and CH3− fragments, respectively). The study is mainly focused on analysis of the electronic nature of the type of hydrogen being transferred in each system, and for this reason a topological analysis of charge density distributions was performed. Computation of Bader atomic charges and construction of the charge density, gradient vector field, and Appalachian of the charge density maps reveal the specific features of the electronic nature of the transferring H−, H•, and H+. Moreover, characterization of the bond critical points on the charge density surface permits clarification of the differences in atomic interactions between H−, H•, and H+ and the carbon belonging to each CH3+, CH3•, and CH3− fragment, respectively. A charge density redistribution analysis is also performed to quantify the reorganization of the electron density when going from the reactant complex to the transition state. Finally, effects of inclusion of the correlation energy at the MP2 and CISD levels are also discussed. Key words: electron density, hydrogen transfer, topological density analysis, molecular similarity, Bader density analysis.

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