Total Energy Calculations of RfCl4and Homologues in the Framework of Relativistic Density Functional Theory

2000 ◽  
Vol 104 (27) ◽  
pp. 6495-6498 ◽  
Author(s):  
S. Varga ◽  
B. Fricke ◽  
M. Hirata ◽  
T. Baştuǧ ◽  
V. Pershina ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Calculations

DISSOCIATION OF PH3 AND AsH3 ON Ge(100)(2x1) SURFACE

2007 ◽  
Vol 14 (03) ◽  
pp. 507-515 ◽  
Author(s):  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Calculations ◽  
Dissociation Path ◽  
Stable Structures ◽  
Relative Total Energy

The most stable structures for the dissociation of phosphine and arsine on Ge (100)(2x1) surface have been investigated by relative total energy calculations based on Density Functional Theory. It has been found that the thermodynamically preferred structures in the dissociation path of phosphine and arsine are the same; PH 2 and AsH 2 products prefer to be on a single Ge dimer bond, but PH and AsH prefer to be between the adjacent Ge dimers. According to the optimization calculations, the dissociation path started with the adsorption of PH 3( AsH 3) on the electron deficient side of the Ge dimer bond is ended with the formation of P – P ( As – As ) dimers parallel to the dimers of Ge .

New Insight in Scandium-Mediated Growth Techniques: Sc-Related Defects in 4H-SiC and 6H-SiC

2007 ◽  
Vol 556-557 ◽  
pp. 469-472 ◽  
Author(s):  
Uwe Gerstmann ◽  
Siegmund Greulich-Weber ◽  
E. Rauls ◽  
Johann Martin Spaeth ◽  
Ekaterina N. Kalabukhova ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Density Functional ◽  
Epr Spectra ◽  
Functional Theory ◽  
Energy Calculations ◽  
Large Anisotropy

Scandium can be used to influence the stoichiometry of SiC during growth of the hexagonal polytypes. Using PL-EPR and total energy calculations in the framework of density functional theory, scandium is predicted to be built in predominantly at the Si-sublattice in form of ScSi acceptors with acceptor levels at 0.55 eV (6H-SiC) and 0.48 eV (4H-SiC). In addition, new PL-EPR spectra are found with a large anisotropy in the g-tensor suggesting defect pairs as an origin.

NONEMPIRICAL SIMULATIONS OF Σ3 TUNGSTEN GRAIN BOUNDARY WITH BORON ATOMS

1999 ◽  
Vol 06 (05) ◽  
pp. 705-718 ◽  
Author(s):  
DAVID FUKS ◽  
KLEBER MUNDIM ◽  
VLAD LIUBICH ◽  
SIMON DORFMAN
Keyword(s):  
Density Functional Theory ◽  
Grain Boundary ◽  
Total Energy ◽  
Ab Initio ◽  
Density Functional ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
Potential Approximation ◽  
Functional Theory ◽  
Energy Calculations

We perform the atomistic simulations of the properties of the Σ3< 111> grain boundary in W and demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations. These calculations are carried out in the framework of density functional theory in the coherent potential approximation. The recursion procedure to extract A–B type interatomic potentials is suggested.

ATOMIC STRUCTURE STUDY OF THE Ag/MgO(100) SURFACE BY AN AB INITIO, TOTAL ENERGY MOLECULAR CLUSTER METHOD USING DENSITY FUNCTIONAL THEORY

1996 ◽  
Vol 03 (03) ◽  
pp. 1365-1375 ◽  
Author(s):  
LAURENT SPIESS
Keyword(s):  
Density Functional Theory ◽  
Total Energy ◽  
Ab Initio ◽  
Density Functional ◽  
Structure Study ◽  
Cluster Method ◽  
Molecular Cluster ◽  
Functional Theory ◽  
Molecular Systems ◽  
Coverage Dependence

The clean and Ag-covered MgO(100) surface is investigated by an all-electron, total energy, ab initio DMol molecular method (Density functional theory for Molecular systems). A large cluster of 100 atoms (including 50 oxygen and 50 magnesium) is built to represent the surface. A point charge embedding is used to investigate the electronic properties. The small relaxation of the surface, referred to as rumpling, is exhibited and shown to have barely no effect on the adsorption of Ag on the surface. The oxygen site is found to be the most stable for Ag atom adsorption, in good agreement with previous ab initio theoretical studies. The adsorption of a five-Ag-atom layer on the MgO(100) surface provides new and interesting results concerning the surface coverage dependence. We have used the unique ability of cluster methods to study the structural effects of the 3% mismatch at the Ag/MgO(100) interface, and we show that Ag atoms are likely to grow on the surface without epitaxy at low coverages.

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