Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

1988 ◽  
Vol 141 ◽  
Author(s):  
E. Tarnow ◽  
P. D. Bristowe ◽  
J. D. Joannopoulos ◽  
M. C. Payne
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Local Density ◽  
Ab Initio Molecular Dynamics ◽  
Local Density Of States ◽  
High Angle ◽  
Surface Information ◽  
Atomic And Electronic Structure ◽  
Translation State

AbstractUsing an ab-initio molecular dynamics approach based on the Car-Parrinello method, the detailed atomic and electronic structure of a high-angle grain boundary in germanium is determined by investigating its energy-translation surface. Information concerning the coordination of the lowest energy configuration, its translation state, volume change, structure factor and local density of states is obtained.

Ab Initio Molecular Dynamics Study of Al, Ga and Si Adsorption on the Si(001) Surface

1993 ◽  
Vol 318 ◽  
Author(s):  
T. Yamasaki ◽  
M. Ikeda ◽  
Y. Morikawa ◽  
K. Terakura
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Density Of States ◽  
Local Density ◽  
Ab Initio Molecular Dynamics ◽  
Local Density Of States ◽  
Mono Layer ◽  
The Difference ◽  
Stable Structures

ABSTRACTThe adsorption of Al, Ga and Si on the Si(001) surface is studied by the ab initio molecular dynamics (Car-Parrinello) method based on the norm-conserving pseudopotential. In the stable structures obtained for half mono-layer coverage( ө = 1/2), these ad-atoms form dimers, but the dimer configurations are different. Al and Ga atoms form parallel dimers whose dimerization direction is parallel to that of substrate Si-dimers, while adsorbed Si atoms form (dense) orthogonal dimers. The electronic origin of the difference in the stable configurations among Al, Ga and Si ad-atoms is analyzed by calculating the local density of states (LDOS) of each atom.

Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study

JETP Letters ◽  
2011 ◽  
Vol 93 (3) ◽  
pp. 129-132 ◽  
Author(s):  
E. M. Smelova ◽  
K. M. Tsysar’ ◽  
D. I. Bazhanov ◽  
A. M. Saletsky
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Co Nanowires ◽  
Atomic And Electronic Structure

AB-INITIO MOLECULAR DYNAMICS IN THE FULL-POTENTIAL LMTO METHOD: DERIVATION OF A PRACTICAL FORCE THEOREM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 262-265 ◽  
Author(s):  
M. METHFESSEL ◽  
M. VAN SCHILFGAARDE
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Density ◽  
Basis Set ◽  
Ab Initio Molecular Dynamics ◽  
Basis Sets ◽  
Full Potential ◽  
Major Advance ◽  
First Results ◽  
Lmto Method

A major advance in electronic structure calculations was the combination of local-density techniques with molecular dynamics by Car and Parrinello seven years ago. Unfortunately, application of the Car-Parrinello scheme has been limited essentially to sp materials because only in the plane-wave pseudopotential method forces are trivial to calculate. We present a systematic approach to derive force theorems with desired characteristics within complicated basis sets, which are applicable to all elements of the periodic table equally well. Application to the LMTO basis set yields an accurate force theorem, quite distinct from the Hellman-Feynman form, which is exceptionally insensitive to errors in the trial density. The forces were implemented in a new full-potential LMTO method which is suited to arbitrary geometries. First results for ab-initio molecular dynamics and simulated annealing runs are shown for some random small molecules and small clusters of silver atoms.

A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

2009 ◽  
Vol 180 (3) ◽  
pp. 418-426 ◽  
Author(s):  
J. Brandon Keith ◽  
Jacob R. Fennick ◽  
Chad E. Junkermeier ◽  
Daniel R. Nelson ◽  
James P. Lewis
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Electronic Structure and Dynamics of Defect in a-Si:H by Ab-Initio Molecular Dynamics

1993 ◽  
Vol 297 ◽  
Author(s):  
N. Orita ◽  
T. Sasaki ◽  
H. Katayama–Yoshida
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Hydrogenated Amorphous Silicon ◽  
Ab Initio Molecular Dynamics ◽  
Dangling Bond ◽  
Structure And Dynamics ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous

Electronic structure and dynamics of defects in hydrogenated amorphous silicon (a-Si:H) are investigated based upon ab–initio molecular–dynamics simulations. It is shown that (i) the hydrogen–passivated dangling bond (Si-H), (ii) the positively-ionized three–centered bond (Si– H+–Si), (iii) the negatively–ionized three–coordinated dangling bond (D−) and (iv) the five- coordinated floating bond (F5) are the intrinsic defects in a–Si:H. Based upon the calculated result, we discuss the role of hydrogen and the origin of the photo–induced defect in a-Si:H.

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