Calculation of contributions of one- and two-electron spin-orbit coupling terms to the parity-violating energy shifts for amino acids and helical alkanes

1998 ◽  
Vol 108 (5) ◽  
pp. 2041-2043 ◽  
Author(s):  
Hiroshi Kiyonaga ◽  
Kenji Morihashi ◽  
Osamu Kikuchi
Keyword(s):  
Amino Acids ◽  
Electron Spin ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Coupling Terms

Spin−Orbit Coupling Induced Electron Spin Polarization:  Influence of Heavy Atom Position

1997 ◽  
Vol 119 (6) ◽  
pp. 1323-1327 ◽  
Author(s):  
Shinya Sasaki ◽  
Akio Katsuki ◽  
Kimio Akiyama ◽  
Shozo Tero-Kubota
Keyword(s):  
Spin Polarization ◽  
Electron Spin ◽  
Heavy Atom ◽  
Orbit Coupling ◽  
Electron Spin Polarization ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Atom Position

Spin-Orbit Coupling and Zero-Field Electron Spin Splitting in AlGaN/AlN/GaN Heterostructures with a Polarization Induced Two-Dimensional Electron Gas

2006 ◽  
Vol 955 ◽  
Author(s):  
Ç. Kurdak ◽  
N. Biyikli ◽  
H. Cheng ◽  
U. Ozgur ◽  
H. Morkoç ◽  
...  
Keyword(s):  
Electron Spin ◽  
Orbit Coupling ◽  
Spin Splitting ◽  
Zero Field ◽  
Material System ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Weak Antilocalization ◽  
High Carrier ◽  
Dimensional Electron Gas

ABSTRACTWe studied spin-orbit coupling in wurtzite AlxGa1−xN/AlN/GaN heterostructures with different Al concentrations using weak antilocalization measurements at 1.6 K. Using the persistent photoconductivity effect we change the carrier density in controllable manner. We find that the electron spin splitting energies does not scale linearly with the Fermi wavevector at high carrier densities. From this deviation, for the first time, we are able to extract the cubic spin-orbit parameter for this material system.

scholarly journals Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

2019 ◽  
Author(s):  
Yunwen Tao ◽  
Zheng Pei ◽  
Nicole Bellonzi ◽  
Yuezhi Mao ◽  
zhu zou ◽  
...  
Keyword(s):  
Electron Spin ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Molecular Orbitals ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossing Point ◽  
Adiabatic Energy

In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elements) at each geometry, one can readily employ advanced geometry optimization algorithms to acquire a “transition state" structure, where the spin crossing occurs. In this work, we report the implementation of a fully variational spin-adiabatic approach based on Kohn-Sham density functional theory spin states (sharing the same set of molecular orbitals) and the Breit-Pauli one-electron spin-orbit operator. For three model spin-crossing reactions [predissociation of N2O, singlet-triplet conversion in CH2, and CO association to Fe(CO)4], the spin-crossing points were easily obtained. Our results also indicated the Breit-Pauli one-electron spin-orbit coupling can vary significantly along the reaction pathway on the spin-adiabatic energy surface. On the other hand, due to the restriction that low-spin and high-spin states share the same set of molecular orbitals, the acquired spin-adiabatic energy surface shows a cusp (i.e. a first-order discontinuity) at the crossing point, which prevents the use of standard geometry optimization algorithms to pinpoint the crossing point. An extension with this restriction removed is being developed to achieve the smoothness of spin-adiabatic surfaces.

scholarly journals Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

2019 ◽  
Author(s):  
Yunwen Tao ◽  
Zheng Pei ◽  
Nicole Bellonzi ◽  
Yuezhi Mao ◽  
zhu zou ◽  
...  
Keyword(s):  
Electron Spin ◽  
Energy Surface ◽  
Geometry Optimization ◽  
Molecular Orbitals ◽  
Orbit Coupling ◽  
Spin States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Crossing Point ◽  
Adiabatic Energy

In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elements) at each geometry, one can readily employ advanced geometry optimization algorithms to acquire a “transition state" structure, where the spin crossing occurs. In this work, we report the implementation of a fully variational spin-adiabatic approach based on Kohn-Sham density functional theory spin states (sharing the same set of molecular orbitals) and the Breit-Pauli one-electron spin-orbit operator. For three model spin-crossing reactions [predissociation of N2O, singlet-triplet conversion in CH2, and CO association to Fe(CO)4], the spin-crossing points were easily obtained. Our results also indicated the Breit-Pauli one-electron spin-orbit coupling can vary significantly along the reaction pathway on the spin-adiabatic energy surface. On the other hand, due to the restriction that low-spin and high-spin states share the same set of molecular orbitals, the acquired spin-adiabatic energy surface shows a cusp (i.e. a first-order discontinuity) at the crossing point, which prevents the use of standard geometry optimization algorithms to pinpoint the crossing point. An extension with this restriction removed is being developed to achieve the smoothness of spin-adiabatic surfaces.

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