Binding sites and diffusion barriers of a Ga adatom on theGaAs(001)−c(4×4)surface from first-principles computations

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
J. L. Roehl ◽  
A. Kolagatla ◽  
V. K. K. Ganguri ◽  
S. V. Khare ◽  
R. J. Phaneuf
Keyword(s):  
First Principles ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface

1993 ◽  
Vol 317 ◽  
Author(s):  
V. Milman ◽  
S.J. Pennycook ◽  
D.E. Jesson ◽  
M.C. Payne ◽  
I. Stich
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Total Energy ◽  
Ab Initio ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
Scanning Tunneling ◽  
Ab Initio Study ◽  
Tunneling Microscopy ◽  
And Migration ◽  
And Diffusion

ABSTRACTWe identify the binding sites for adsorption of a single Ge atom on the Si (100) surface using ab initio total energy calculations. The calculated diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate the influence of the adatom on the buckling of Si dimers. The adatom induces a buckling defect that is frequently observed using scanning tunneling Microscopy (STM); therefore the study of single adatoms may be experimentally accessible.

Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation

2016 ◽  
Vol 18 (35) ◽  
pp. 24370-24376 ◽  
Author(s):  
Ke Liang ◽  
Xue Chen ◽  
Zhenyu Guo ◽  
Tingjun Hou ◽  
Xiaohong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Tio2 Nanotubes ◽  
Effective Diffusion ◽  
Diffusion Barriers ◽  
Lithium Intercalation ◽  
And Diffusion

The effective diffusion barriers between the outer and inner surfaces of the O2c–TiO2 NT can be as low as 0.53 eV.

scholarly journals First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

2017 ◽  
Vol 19 (22) ◽  
pp. 14462-14470 ◽  
Author(s):  
F. Bianchini ◽  
H. Fjellvåg ◽  
P. Vajeeston
Keyword(s):  
Electrochemical Properties ◽  
Structural Stability ◽  
Configuration Space ◽  
Cathode Materials ◽  
First Principles ◽  
Diffusion Barriers ◽  
First Principles Study ◽  
And Diffusion

We present a DFT-based study of Na orthosilicates Na2MSIO4 (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

Binding sites and diffusion barriers of single-height Si(001) steps

1991 ◽  
Vol 67 (22) ◽  
pp. 3188-3191 ◽  
Author(s):  
Christopher Roland ◽  
George H. Gilmer
Keyword(s):  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

First-principles investigation on the structural, electronic properties and diffusion barriers of Mg/Al doped NaCoO2as the cathode material of rechargeable sodium batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (35) ◽  
pp. 27229-27234 ◽  
Author(s):  
Jingcang Su ◽  
Yong Pei ◽  
Zhenhua Yang ◽  
Xianyou Wang
Keyword(s):  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Diffusion Rate ◽  
Diffusion Barriers ◽  
Ion Diffusion ◽  
Ion Doping ◽  
Sodium Batteries ◽  
And Diffusion

Divalent Mg ion doping in NaCoO2can significantly decrease the diffusion barriers and enhance the Na ion diffusion rate.

scholarly journals Diffusion of tellurium at nickel grain boundaries: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8421-8428 ◽  
Author(s):  
C. Y. Wang ◽  
H. Han ◽  
D. Wickramaratne ◽  
W. Zhang ◽  
H. Wang ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Diffusion Barriers ◽  
Atomic Structures ◽  
First Principles Study ◽  
And Diffusion

The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Te behavior is found to be very sensitive to the GB type. The effect of strain on diffusion is strong for different GBs.

Electrical Levels and Diffusion Barriers of Early 3d and 4d Transition Metals in Silicon

2015 ◽  
Vol 242 ◽  
pp. 264-270 ◽  
Author(s):  
A.G. Marinopoulos ◽  
P. Santos ◽  
J. Coutinho
Keyword(s):  
Experimental Data ◽  
Transition Metals ◽  
First Principles ◽  
Diffusion Barriers ◽  
Strong Correlations ◽  
Challenging Problem ◽  
Migration Barriers ◽  
And Migration ◽  
And Diffusion ◽  
Theoretical Standpoint

Early transition metals (TMs) of the 3d and 4d rows are undesired contaminants in solar- and electronic-grade Si. From the theoretical standpoint, understanding the properties of these TMs in silicon still remains a challenging problem owing to the strong correlations among the TM d-electrons. The present study proposes a first-principles Hubbard-corrected DFT+U approach, with on-site parameters accounting separately for electron Coulomb (U) and exchange (J) effects. We use this approach together with conventional DFT to determine electrical levels and migration barriers of early 3d (Ti, V and Cr) and 4d (Zr, Nb and Mo) TMs in Si. Comparisons with experimental data allowed us to uniquely assign the deep levels in the gap appraising also the effect of on-site correlation. Our results also resolve existing controversies in the literature concerning the type and origin of the donor levels of Cr and Mo. For all the metals, with the exception of Cr, high barriers of interstitial diffusion are obtained, thus confirming that most of these TMs are slow diffusers in silicon.

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