A Comparison of the Adsorption and Diffusion of Hydrogen on the {111} Surfaces of Ni, Pd, and Pt from Density Functional Theory Calculations

2001 ◽  
Vol 105 (21) ◽  
pp. 4889-4894 ◽  
Author(s):  
Graeme W. Watson ◽  
Richard P. K. Wells ◽  
David J. Willock ◽  
Graham J. Hutchings
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Behavior of Si Interstitials and Boron-Interstitial Pairs at the Si/SiO2 Interface

2004 ◽  
Vol 810 ◽  
Author(s):  
Taras A. Kirichenko ◽  
Decai Yu ◽  
Sanjay K. Banerjee ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Valuable Insight ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
And Diffusion ◽  
Insight Into

ABSTRACTUsing density functional theory calculations within the generalized gradient approximation, we have investigated the structure, energetics, bonding, and diffusion behavior of Si interstitials and boron-interstitial pairs at the Si/SiO2 interface. We find that interstitials are significantly stabilized at the Si/SiO2 interface and prefer to reside on the SiO2 side rather than the Si side. Due to the interstitial stabilization, boron-interstitial pairs are likely to be easily dissociated in the vicinity of the Si/SiO2 interface. This study provides valuable insight into interstitial annihilation and boron precipitation at the interface.

Structure and diffusion of intrinsic defect complexes in LiNbO3from density functional theory calculations

2010 ◽  
Vol 22 (13) ◽  
pp. 135002 ◽  
Author(s):  
Haixuan Xu ◽  
Donghwa Lee ◽  
Susan B Sinnott ◽  
Volkmar Dierolf ◽  
Venkatraman Gopalan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Intrinsic Defect ◽  
Functional Theory ◽  
Defect Complexes ◽  
And Diffusion

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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