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

scholarly journals Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)

2016 ◽  
Vol 18 (11) ◽  
pp. 8075-8080 ◽  
Author(s):  
Sebastian Schwalbe ◽  
Kai Trepte ◽  
Gotthard Seifert ◽  
Jens Kortus
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
First Principles ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Centers ◽  
Metal Organic

We present a first principles study of low-spin (LS)/high-spin (HS) screening for 3d metal centers in the metal organic framework (MOF) DUT-8(Ni).

High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study

2013 ◽  
Vol 19 (8) ◽  
pp. 3077-3086
Author(s):  
Congzhi Wang ◽  
Xiuhui Zhang ◽  
Yang Bai ◽  
Fengxin Gao ◽  
Qianshu Li
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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.

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