Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

2010 ◽  
Vol 114 (39) ◽  
pp. 10750-10758 ◽  
Author(s):  
Carole Duboc ◽  
Dmitry Ganyushin ◽  
Kantharuban Sivalingam ◽  
Marie-Noëlle Collomb ◽  
Frank Neese
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Theoretical Study ◽  
Coordination Complexes ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Functional Theory ◽  
Field Splitting ◽  
Theory Versus

A density functional theory study of the zero-field splitting in high-spin nitrenes

2010 ◽  
Vol 133 (6) ◽  
pp. 064101 ◽  
Author(s):  
Eugenii Ya. Misochko ◽  
Denis V. Korchagin ◽  
Konstantin V. Bozhenko ◽  
Sergei V. Chapyshev ◽  
Sergei M. Aldoshin
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Zero Field ◽  
Density Functional Theory Study ◽  
Zero Field Splitting ◽  
Functional Theory ◽  
Field Splitting

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

2015 ◽  
Vol 142 (3) ◽  
pp. 034304 ◽  
Author(s):  
Shehryar Khan ◽  
Aleksandra Kubica-Misztal ◽  
Danuta Kruk ◽  
Jozef Kowalewski ◽  
Michael Odelius
Keyword(s):  
Wave Function ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

First Principles Investigation of Divacancy in SiC Polytypes for Solid State Qubit Application

2014 ◽  
Vol 778-780 ◽  
pp. 499-502 ◽  
Author(s):  
Krisztián Szász ◽  
Viktor Ivády ◽  
Erik Janzén ◽  
Ádám Gali
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Zero Field ◽  
Polarization Phenomenon ◽  
Zero Field Splitting ◽  
Nuclear Spin Polarization ◽  
Functional Theory

We calculated the hyperfine structure and the zero-field splitting parameters of divacancies in 3C, 4Hand 6HSiC in the ground state and in the excited state for 4HSiC within the framework of density functional theory. Besides that our calculations provide identification of the defect in different polytypes, we can find some carbon atoms next to the divacancy that of the spin polarizations are similar in the ground and excited states. This coherent nuclear spin polarization phenomenon can be the base to utilize13C spins as quantum memory.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

Sign in / Sign up

Export Citation Format

Share Document