Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2

2016 ◽  
Vol 18 (36) ◽  
pp. 25151-25160 ◽  
Author(s):  
L. Ao ◽  
A. Pham ◽  
H. Y. Xiao ◽  
X. T. Zu ◽  
S. Li
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Long Range ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Zn Doping ◽  
The Density Functional Theory

We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d0 materials SnS2 and ZrS2via the density functional theory method.

Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs

2016 ◽  
Vol 45 (7) ◽  
pp. 3034-3047 ◽  
Author(s):  
Jieqiong Li ◽  
Li Wang ◽  
Kenan Sun ◽  
Jinglai Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
The Density Functional Theory

The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands are investigated by means of the density functional theory method.

DECOMPOSITION OF SiH4 ON THE SA TYPE STEPPED Si(100) SURFACE

2002 ◽  
Vol 09 (03n04) ◽  
pp. 1401-1407 ◽  
Author(s):  
ŞENAY KATIRCIOĞlu ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Atom ◽  
Density Functional ◽  
Reaction Path ◽  
Density Functional Theory Method ◽  
Dissociative Adsorption ◽  
Theory Method ◽  
Functional Theory ◽  
Initial Stage ◽  
The Density Functional Theory

The density functional theory method is used to explore the mechanism of dissociative adsorption of silane (SiH4) on the SA type stepped Si(100) surface. Two reaction paths are described that produce silyl (SiH3) and hydrogen atom fragments adsorbed on the dimer bonds present on each terrace. It has been found that the initial stage of the dissociation of SiH4 on the SA type stepped Si(100) surface shows similarity to the dissociation of SiH4 on the flat Si(100) surface; SiH3 and hydrogen fragments bond to the Si dimer atoms by following the first reaction path.

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