Formation energies, binding energies, structure, and electronic transitions of Si divacancies studied by density functional calculations

2006 ◽  
Vol 74 (20) ◽  
Author(s):  
R. R. Wixom ◽  
A. F. Wright
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies ◽  
Electronic Transitions ◽  
Formation Energies

Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage

2013 ◽  
Vol 1540 ◽  
Author(s):  
Fleur Legrain ◽  
Oleksandr I. Malyi ◽  
Teck L. Tan ◽  
Sergei Manzhos
Keyword(s):  
Density Functional ◽  
Nearest Neighbor ◽  
Defect Formation ◽  
Crystalline Silicon ◽  
Computational Study ◽  
Binding Energies ◽  
Functional Theory ◽  
Wide Range ◽  
Insertion Sites ◽  
Formation Energies

ABSTRACTWe show in a theoretical density functional theory study that amorphous Si (a-Si) has more favorable energetics for Mg storage compared to crystalline Si (c-Si). Specifically, Mg and Li insertion is compared in a model a-Si simulation cell. Multiple sites for Mg insertion with a wide range of binding energies are identified. For many sites, Mg defect formation energies are negative, whereas they are positive in c-Si. Moreover, while clustering in c-Si destabilizes the insertion sites (by about 0.1/0.2 eV per atom for nearest-neighbor Li/Mg), it is found to stabilize some of the insertion sites for both Li (by up to 0.27 eV) and Mg (by up to 0.35 eV) in a-Si. This could have significant implications on the performance of Si anodes in Mg batteries.

Density functional calculations of the strain effects on binding energies and adatom diffusion on (0001) GaN surfaces

2009 ◽  
Vol 158 (1-3) ◽  
pp. 13-18 ◽  
Author(s):  
J.R. Grandusky ◽  
V. Jindal ◽  
J.E. Raynolds ◽  
S. Guha ◽  
F. Shahedipour-Sandvik
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies ◽  
Strain Effects ◽  
Adatom Diffusion

scholarly journals Binding energies in benzene dimers: Nonlocal density functional calculations

2006 ◽  
Vol 124 (16) ◽  
pp. 164105 ◽  
Author(s):  
Aaron Puzder ◽  
Maxime Dion ◽  
David C. Langreth
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies
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