Open–Shell Molecules, Unrestricted Hartree–Fock Formalism, Electron Correlation and Spin–Orbit Coupling

2017 ◽  
pp. 1-39
Author(s):  
Elena Sheka
Keyword(s):  
Electron Correlation ◽  
Open Shell ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Hartree Fock

Atomic-scale Evidence of Local Kondo Scattering in a 4d-electron Ruthenate Ultrathin Film

2021 ◽  
Author(s):  
Chuangye Song ◽  
Tao Bo ◽  
Xin Liu ◽  
Pengjie Guo ◽  
Sheng Meng ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Surface Structure ◽  
Electron Correlation ◽  
Transition Metal Oxide ◽  
Orbit Coupling ◽  
Atomic Scale ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Reconstructed Surface

Perovskite SrRuO3 is a unique 4d transition metal oxide with coexisting spin-orbit coupling (SOC) and electron-electron correlation. However, intrinsic, non-reconstructed surface structure of SrRuO3 has not been reported so far....

Theory of spin-orbit coupling in atoms I. Derivation of the spin-orbit coupling constant

1962 ◽  
Vol 270 (1340) ◽  
pp. 127-143 ◽  
Keyword(s):  
Exact Expression ◽  
Orbit Coupling ◽  
Tensor Operator ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Coupling Constant ◽  
Hartree Fock ◽  
Operator Form ◽  
Hartree Potential

An exact expression for the spin-orbit coupling constant is derived within the Hartree-Fock description of the atom by considering the two body mutual spin-orbit interaction between electrons. The interaction is rewritten in tensor operator form and the contribution of outer electron-core interactions to the coupling constant is calculated. We find that the usual expression < 3F/r8r > where V is the Hartree potential is only approximate, and that certain exchange type terms, which arise because we are dealing with a two-body interaction and determinantal wave function, must also be included. These exchange terms are not simply related to the ordinary electrostatic exchange. The resulting expression for the spin-orbit coupling constant is given in terms of radial integrals which can be calculated using Hartree or Hartree—Fock wave functions. We also discuss the effective magnetic Hamiltonian to be used for the calculation of matrix elements within an atomic configuration.

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