Table I. Relations between electron momentan total energies, kinetic energies and B rho values

2006 ◽  
pp. 30-30
Author(s):  
H. Behrens ◽  
J. Jänecke
Keyword(s):  
Total Energies

First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

2013 ◽  
Vol 205-206 ◽  
pp. 417-421
Author(s):  
Tatsunori Yamato ◽  
Koji Sueoka ◽  
Takahiro Maeta
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Substitutional Site ◽  
Metal Impurities ◽  
Metal Atoms ◽  
Total Energies ◽  
Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

scholarly journals THE FREE RADICAL BRO MINA TION OF ETHYL PYRIDAZINES: THEORETICAL STUDIES

2014 ◽  
Vol 22 (22) ◽  
pp. 53-60
Author(s):  
I. A. ADEJORO ◽  
R. O. Ogede ◽  
C. U. Ibeji ◽  
O. O. Adeboye
Keyword(s):  
Free Radical ◽  
Rapid Method ◽  
Computational Methods ◽  
Theoretical Studies ◽  
Hartree Fock ◽  
Radical Bromination ◽  
Total Energies ◽  
Pyridazine Derivatives ◽  
Semi Empirical

Theoretical studies on free radical bromination by N-bromosuccinimide were carried out on a range of ethyl-3-methoxy-pyridazine derivatives. The investigations of these reactions performed, in order to develop a convenient and rapid theoretical means of predicting selectivity. The geometry optimizations of the total energies of the reactants and the products were calculated using Semi-empirical; AMI, MNDO, PM3 e Hartree Fock, HF3- 21 G computational methods. The calculation performed using PM3 Hamiltonian gave the best qualitative predictions, thus providing a rapid method for the selectivity of the reactions used in the synthesis of novel heterocyclic analogs of neurotransmitters.

An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations

1988 ◽  
Vol 141 ◽  
Author(s):  
Otto F. Sankey ◽  
David J. Niklewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Density ◽  
Tight Binding ◽  
Real Space ◽  
Hamiltonian Matrix ◽  
Binding Model ◽  
Annealing Study ◽  
Total Energies ◽  
Dynamics Simulations

AbstractA new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular dynamics simulations of covalent materials. The method is tight-binding-like and is based on the local density approximation within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used, and the tight-binding Hamiltonian matrix is obtained in real space. The method is used to find the total energies for five crystalline phases of Si and the Si 2 molecule. Excellent agreement is found with experiment. A molecular dynamics simulated annealing study has been performed on the Si 3 molecule to determine the ground state configuration.

Gaussian basis sets for the atoms from K through Xe

2001 ◽  
Vol 79 (2) ◽  
pp. 121-123 ◽  
Author(s):  
R Centoducatte ◽  
E VR de Castro ◽  
F E Jorge
Keyword(s):  
Key Words ◽  
Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique ◽  
Total Energies

An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.

Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies

DEFECT FORMATION AND MAGNETIC PROPERTIES OF COPPER DOPED ZnO NANOWIRES

2012 ◽  
Vol 26 (13) ◽  
pp. 1250081 ◽  
Author(s):  
LI-BIN SHI
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Defect Formation ◽  
Zno Nanowires ◽  
Energy Calculation ◽  
Generalized Gradient ◽  
Total Energies ◽  
Doped Zno ◽  
P Type

Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation energies, ionization energies and magnetic properties of copper doped ZnO nanowires (NW). It is found from formation energy calculation that n-type Cu-doped ZnO NW is non-FM and p-type Cu-doped ZnO NW could be FM. The results show that total energies of FM coupling are lower than those of AFM coupling for majority of 12 configurations, indicating that the FM coupling between Cu atoms is more stable than AFM coupling. The FM stability is interpreted by Cu 3d energy level coupling. In addition, zinc and oxygen vacancies affecting FM coupling is also discussed. It is found that FM coupling can be tuned by zinc and oxygen vacancies.

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