Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

1996 ◽  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Quantum Mechanical ◽  
Crystalline Materials

Cluster Model Study of the Incorporation Process of Excess Arsenic into Interstitial Positions of the GaAs Lattice

1999 ◽  
Vol 584 ◽  
Author(s):  
T. Marek ◽  
S. Kunsági-Máté ◽  
H. P. Strunk
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cluster Model ◽  
Quantum Mechanical ◽  
Calculation Methods ◽  
Interstitial Position ◽  
Model Study ◽  
Bonding Length

AbstractWe study an As2 molecule approaching a planar, non-reconstructed, As terminated GaAs(001) surface by using a suitable cluster and quantum mechanical ab-initio calculation methods. During our calculations the As2 molecule is always oriented perpendicularly to the surface and its bonding length may vary. We find a metastable position below the growing surface which facilitates the incorporation of the leading As atom into an interstitial position of the crystal during growth. We give a first model for this incorporation process.

Nonlocal Polarizabilities and the AB Initio Calculation of Surface Optical Properties of Gaas (110)

1999 ◽  
Vol 579 ◽  
Author(s):  
C.M.J. Wijers ◽  
P.L. De Boeij
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Quantum Mechanical ◽  
Reflectance Anisotropy ◽  
Surface Optical ◽  
Cellular Method ◽  
Theory And Experiment ◽  
Good Agreement

ABSTRACTWe have calculated the reflectance anisotropy for the GaAs (110) surface using the discrete cellular method. This method extends the range of application of standard discrete dipole calculations by incorporating nonlocal polarizabilitites. The method adds a second quantum mechanical channel of nonlocality, which turns out to be necessary and yields very good agreement between theory and experiment.

An ab initio calculation of the structure and scaled quantum mechanical harmonic force field of nitromethane

1987 ◽  
Vol 149 (3-4) ◽  
pp. 201-211 ◽  
Author(s):  
Charles W. Bock ◽  
S.V. Krasnoshchiokov ◽  
L.V. Khristenko ◽  
Yu.N. Panchenko ◽  
Yu.A. Pentin
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Quantum Mechanical ◽  
Harmonic Force

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation
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