scholarly journals A First Principles Density Functional Study of Au Deposition on TiN (001) Surface

2001 ◽  
Vol 2 (5) ◽  
pp. 263-270 ◽  
Author(s):  
Norge Hernández ◽  
Javier Sanz
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

2-Chlorophenol adsorption on Cu(100): First-principles density functional study

2008 ◽  
Vol 602 (8) ◽  
pp. 1554-1562 ◽  
Author(s):  
Mohammednoor Altarawneh ◽  
Marian W. Radny ◽  
Phillip V. Smith ◽  
John C. Mackie ◽  
Eric M. Kennedy ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Effect of Zn2+/Zn layer on H2 dissociation on Ruthenium (0001) surface: A first principles density functional study

2007 ◽  
Vol 807 (1-3) ◽  
pp. 185-189 ◽  
Author(s):  
Pei-Qing Yuan ◽  
Yue-Ming Ma ◽  
Zhen-Min Cheng ◽  
Yi-An Zhu ◽  
Wei-Kang Yuan
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200): A first-principles density-functional study

2014 ◽  
Vol 23 (8) ◽  
pp. 086802
Author(s):  
Liang Qiao ◽  
Shu-Min Wang ◽  
Xiao-Ming Zhang ◽  
Xiao-Ying Hu ◽  
Yi Zeng ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Hydrogenation of cyclohexene over Ru–Zn/Ru(0001) surface alloy: A first principles density functional study

2009 ◽  
Vol 301 (1-2) ◽  
pp. 140-145 ◽  
Author(s):  
Pei-Qing Yuan ◽  
Bing-Qiang Wang ◽  
Yue-Ming Ma ◽  
Hui-Min He ◽  
Zhen-Min Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Surface Alloy ◽  
Functional Study ◽  
Density Functional Study

scholarly journals Formation and Physical Properties of h-BN Atomic Layers: A First-Principles Density-Functional Study

2017 ◽  
Vol 2017 ◽  
pp. 1-6 ◽  
Author(s):  
Yoshitaka Fujimoto
Keyword(s):  
Boron Nitride ◽  
Physical Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Defect Size ◽  
Functional Study ◽  
Density Functional Study ◽  
The Relationship

Hexagonal boron nitride (h-BN) atomic layers have attracted much attention as a potential device material for future nanoelectronics, optoelectronics, and spintronics applications. This review aims to describe the recent works of the first-principles density-functional study on h-BN layers. We show physical properties induced by introduction of various kinds of defects in h-BN layers. We further discuss the relationship among the defect size, the strain, and the magnetic as well as the electronic properties.

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