scholarly journals Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in trigonal and tetragonal symmetries

2019 ◽  
Vol 21 (35) ◽  
pp. 18939-18957 ◽  
Author(s):  
Kun Wang ◽  
Tao Zeng
Keyword(s):  
Hamiltonian Formalism ◽  
Spin Orbit ◽  
Jahn Teller ◽  
Hamiltonian Operators

A formalism for expansions of all bimodal spin–orbit Jahn–Teller and pseudo-Jahn–Teller Hamiltonian operators in trigonal and tetragonal symmetries is presented.

scholarly journals A Unified Hamiltonian Formalism of Jahn-Teller and Pseudo-Jahn-Teller Problems in Axial Symmetries

2021 ◽  
Author(s):  
James Brown ◽  
Robert Lang ◽  
Tao Zeng
Keyword(s):  
Arbitrary Number ◽  
Quantum Dynamics ◽  
Hamiltonian Formalism ◽  
High Order ◽  
Dynamics Simulation ◽  
Simulation Program ◽  
Jahn Teller ◽  
User Friendly ◽  
Hamiltonian Operators

A formalism for expansions of all Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries is presented. The formalism provides Hamiltonian expansions up to arbitrarily high order and including an arbitrary number of vibra?tional modes, which are of arbitrary types. It consists of three equations and two tables. The formalism is user-friendly since it can be used without understanding its derivation. An example of E00 3 ⊗ e 0 1 Jahn-Teller interaction of cycloheptatrienyl cation is used to demonstrate the correctness of the formalism. A Python program is devel?oped to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems, , and interface the expansions to quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn?Teller and pseudo-Jahn-Teller problems. And it is the only one.

scholarly journals A Unified Hamiltonian Formalism of Jahn-Teller and Pseudo-Jahn-Teller Problems in Axial Symmetries

2021 ◽  
Author(s):  
James Brown ◽  
Robert Lang ◽  
Tao Zeng
Keyword(s):  
Arbitrary Number ◽  
Quantum Dynamics ◽  
Hamiltonian Formalism ◽  
High Order ◽  
Dynamics Simulation ◽  
Simulation Program ◽  
Jahn Teller ◽  
User Friendly ◽  
Hamiltonian Operators

A formalism for expansions of all Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries is presented. The formalism provides Hamiltonian expansions up to arbitrarily high order and including an arbitrary number of vibra?tional modes, which are of arbitrary types. It consists of three equations and two tables. The formalism is user-friendly since it can be used without understanding its derivation. An example of E00 3 ⊗ e 0 1 Jahn-Teller interaction of cycloheptatrienyl cation is used to demonstrate the correctness of the formalism. A Python program is devel?oped to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems, , and interface the expansions to quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn?Teller and pseudo-Jahn-Teller problems. And it is the only one.

Quasistationary upper-well states of E×E Jahn–Teller systems with spin-orbit coupling

2007 ◽  
Vol 332 (2-3) ◽  
pp. 243-248 ◽  
Author(s):  
Leonid V. Poluyanov ◽  
Sabyashachi Mishra ◽  
Wolfgang Domcke
Keyword(s):  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Jahn Teller

Studies of the EPR Parameters and the Local Tetragonal Distortion of V4+-Doped SrTiO3 Crystal

2005 ◽  
Vol 60 (6) ◽  
pp. 433-436 ◽  
Author(s):  
Wen-Chen Zheng ◽  
Ying-Juan Fan ◽  
Xiao-Xuan Wu
Keyword(s):  
Coupling Parameter ◽  
Tetragonal Distortion ◽  
Spin Orbit ◽  
Pure Crystal ◽  
Oxygen Octahedron ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Epr Parameters ◽  
Structure Constants ◽  
Impurity Ion

The EPR parameters (g factors g||, g⊥ and hyperfine structure constants A||, A⊥) of V4+ ion in the tetragonal phase of SrTiO3 crystal were studied by high-order perturbation formulas based on a two-spin-orbit-parameter model, where the contributions from the spin-orbit-coupling-parameter of central 3dn ion and that of ligands are considered. It is found that the oxygen octahedron surroundingthe impurity ion V4+ changes from elongation along the tetragonal axis in the pure crystal to compression and the magnitude of tetragonal distortion of oxygen octahedron (characterized by |ΔR|=|R||−R⊥|) inV4+ center is much greater than the corresponding value in the pure crystal. The cause related to the strong Jahn-Teller effect is discussed.

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