Spin–orbit coupling prevents spin channel suppression of transition metal atoms on armchair graphene nanoribbons

2018 ◽  
Vol 20 (47) ◽  
pp. 29826-29832 ◽  
Author(s):  
W. Y. Rojas ◽  
Cesar E. P. Villegas ◽  
A. R. Rocha
Keyword(s):  
Density Functional ◽  
Graphene Nanoribbons ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Transition Metal Atoms ◽  
Spin Polarized ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

We investigate the spin-dependent electronic and transport properties of armchair graphene nanoribbons including spin–orbit coupling due to the presence of nickel and iridium adatoms by using ab initio calculations within the spin-polarized density functional theory and non-equilibrium Green's function formalism.

Effect of atomic configuration and spin-orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 solid solutions

2021 ◽  
Author(s):  
Chayanon Atthapak ◽  
Annop Ektarawong ◽  
Teerachote Pakornchote ◽  
Björn Alling ◽  
Thiti Bovornratanaraks
Keyword(s):  
Thermodynamic Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory

Through a combination of the density functional theory calculations and the cluster-expansion formalism, an effect of configuration of transition metal atoms and spin-orbit coupling on the thermodynamic stability and electronic...

Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices

2019 ◽  
Vol 21 (45) ◽  
pp. 24867-24875
Author(s):  
F. Sánchez-Ochoa ◽  
Jie Zhang ◽  
Yueyao Du ◽  
Zhiwei Huang ◽  
G. Canto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Resonant Tunnelling ◽  
Spin Polarized ◽  
Armchair Graphene Nanoribbons ◽  
Non Equilibrium Green’S Function ◽  
Armchair Graphene

Armchair-graphene nanoribbons heterojunctions are revealed as extremely narrow resonant-tunnelling devices. This is supported by spin-polarized density functional theory calculations combined with the non-equilibrium Green's function formalism.

scholarly journals Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44785-44792
Author(s):  
Hong T. T. Nguyen ◽  
Vo T. T. Vi ◽  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Dung V. Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory

In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory.

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

2014 ◽  
Vol 16 (28) ◽  
pp. 14523-14530 ◽  
Author(s):  
K. Mori ◽  
T. P. M. Goumans ◽  
E. van Lenthe ◽  
F. Wang
Keyword(s):  
Density Functional ◽  
Organometallic Complexes ◽  
Orbit Coupling ◽  
Zero Field ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Zero Field Splitting ◽  
Solvation Model ◽  
Functional Theory ◽  
Tddft Calculations

Experimental phosphorescent lifetimes for various organometallic complexes are well reproduced by spin–orbit coupling TDDFT calculations with a continuum solvation model.

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