Calculation of the benzene molecule with configuration interaction, spin-orbit interaction, and complete neglect of differential overlap

1971 ◽  
Vol 14 (8) ◽  
pp. 1116-1119 ◽  
Author(s):  
B. F. Minaev
Keyword(s):  
Configuration Interaction ◽  
Benzene Molecule ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Spin Orbit Interaction ◽  
Complete Neglect ◽  
Neglect Of Differential Overlap

Spin–Orbit Configuration Interaction Methods

2007 ◽  
Author(s):  
Kenneth G. Dyall ◽  
Knut Faegri
Keyword(s):  
Configuration Interaction ◽  
Relativistic Effects ◽  
Orbit Interaction ◽  
Reliable Estimate ◽  
Spin Orbit ◽  
Computationally Efficient ◽  
Zeroth Order ◽  
Efficient Manner ◽  
Spin Orbit Interaction ◽  
Molecular Systems

In this chapter, we address the following problem: Assume that we have derived a method that gives a good approximation to the treatment of relativistic effects in molecular systems, but that leaves out any explicit references to the spin—that is, a spin-free relativistic approximation. How can we go about getting a reliable estimate of the spin–orbit interaction in the system?There may be several reasons why we would want to take such an approach. One of them is that nonrelativistic calculations are much simpler to handle with respect to symmetry and logistics, and so if we could do the heavy computational work within the least demanding framework, it might entail considerable savings. Another reason might be that we are interested in light systems where the spin-free relativistic effects are small, but where the symmetry breaking induced by spin–orbit interaction may be of crucial importance for near-degenerate states and surface crossings. To solve this problem, we have to answer two questions, “What?” and “How?” The first one is concerned with finding an operator Ĥso that describes the spin–orbit interaction that has been left out of our zeroth-order Hamiltonian, Ĥ0, making the total Hamiltonian . . . Ĥ = Ĥ0 + Ĥso The form of this operator may be a matter of choice, but we would preferably like to restore the terms dropped in developing Ĥ0 from the fully relativistic Hamiltonian. This in turn leads to different Ĥso operators depending on the approach taken towards Ĥ0. The other question is concerned with how to treat these Ĥso operators in a computationally efficient manner in a configuration interaction calculation. Although the operators may differ, the problems inherent in their application are common for many of the choices of zeroth-order method. A further challenge is that spin–orbit energies are of comparable magnitude to the correlation energies for heavy elements. Thus, the two should be treated on a reasonably equal footing.

Spin generation and manipulation based on spin-orbit interaction in semiconductors

2017 ◽  
Author(s):  
J. Nitta
Keyword(s):  
Magnetic Field ◽  
Orbit Interaction ◽  
Degree Of Freedom ◽  
Effective Magnetic Field ◽  
Spin Orbit ◽  
Spin Orbit Interaction ◽  
Spin Degree ◽  
Dimensional Electron Gas ◽  
Spin Orbit Interactions ◽  
Electrical Generation

This chapter focuses on the electron spin degree of freedom in semiconductor spintronics. In particular, the electrostatic control of the spin degree of freedom is an advantageous technology over metal-based spintronics. Spin–orbit interaction (SOI), which gives rise to an effective magnetic field. The essence of SOI is that the moving electrons in an electric field feel an effective magnetic field even without any external magnetic field. Rashba spin–orbit interaction is important since the strength is controlled by the gate voltage on top of the semiconductor’s two-dimensional electron gas. By utilizing the effective magnetic field induced by the SOI, spin generation and manipulation are possible by electrostatic ways. The origin of spin-orbit interactions in semiconductors and the electrical generation and manipulation of spins by electrical means are discussed. Long spin coherence is achieved by special spin helix state where both strengths of Rashba and Dresselhaus SOI are equal.

scholarly journals Dirac nodal lines protected against spin-orbit interaction in IrO2

2019 ◽  
Vol 3 (6) ◽  
Author(s):  
J. N. Nelson ◽  
J. P. Ruf ◽  
Y. Lee ◽  
C. Zeledon ◽  
J. K. Kawasaki ◽  
...  
Keyword(s):  
Orbit Interaction ◽  
Spin Orbit ◽  
Spin Orbit Interaction ◽  
Nodal Lines

scholarly journals Low-symmetry nanowire cross-sections for enhanced Dresselhaus spin-orbit interaction

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Miguel J. Carballido ◽  
Christoph Kloeffel ◽  
Dominik M. Zumbühl ◽  
Daniel Loss
Keyword(s):  
Cross Sections ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Spin Orbit Interaction ◽  
Low Symmetry

scholarly journals Strong and tunable spin–orbit interaction in a single crystalline InSb nanosheet

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Yuanjie Chen ◽  
Shaoyun Huang ◽  
Dong Pan ◽  
Jianhong Xue ◽  
Li Zhang ◽  
...  
Keyword(s):  
Layer Structure ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Device Layer ◽  
Physical Origin ◽  
Quantum Devices ◽  
Spin Orbit Interaction ◽  
Topological Quantum ◽  
Narrow Bandgap ◽  
Dual Gate

AbstractA dual-gate InSb nanosheet field-effect device is realized and is used to investigate the physical origin and the controllability of the spin–orbit interaction in a narrow bandgap semiconductor InSb nanosheet. We demonstrate that by applying a voltage over the dual gate, efficiently tuning of the spin–orbit interaction in the InSb nanosheet can be achieved. We also find the presence of an intrinsic spin–orbit interaction in the InSb nanosheet at zero dual-gate voltage and identify its physical origin as a build-in asymmetry in the device layer structure. Having a strong and controllable spin–orbit interaction in an InSb nanosheet could simplify the design and realization of spintronic deceives, spin-based quantum devices, and topological quantum devices.

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