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...

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.

Considering the spin–orbit coupling effect on the photocatalytic performance of AlN/MX2 nanocomposites

2017 ◽  
Vol 5 (36) ◽  
pp. 9412-9420 ◽  
Author(s):  
Qun Yang ◽  
Shengli Zhang ◽  
Chunjian Tan ◽  
Huaiyu Ye ◽  
Xing Ming ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Coupling Effect ◽  
Density Functional Theory Calculations ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory

The enhanced photocatalytic mechanisms for the hybrid AlN/MX2 (MX2 = MoSe2, WS2, and WSe2) nanocomposites are systematically investigated by density-functional-theory calculations.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

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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