AB Initio Calculations for Defects in Silicon-Based Amorphous Semiconductors

1992 ◽  
Vol 258 ◽  
Author(s):  
Nobuhiko Ishii ◽  
Tatsuo Shimizu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Density Functional ◽  
Amorphous Semiconductors ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Silicon Based

ABSTRACTWe have calclulated the ESR hyperfine parameters of threefold-coordinated Si atoms and twofold-coordinated P and N atoms in Si-based amorphous semiconductors using the density functional theory with a local-spin-density approximation. These calculated results have been compared with the observed ESR results.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

OPTICAL SPIN INJECTION IN SEMICONDUCTORS

2010 ◽  
Vol 24 (14) ◽  
pp. 1507-1522
Author(s):  
BERNARDO S. MENDOZA ◽  
CUAUHTÉMOC SALAZAR ◽  
J. L. CABELLOS
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Spin Injection ◽  
Density Approximation ◽  
Functional Theory ◽  
Electronic Wavefunctions ◽  
The Density Functional Theory ◽  
Bulk Semiconductors

A theoretical review of optical spin injection for bulk semiconductors is presented. As an example, we calculated such response in bulk Si , GaAs and CdSe . For each of these systems the computation of the electronic wavefunctions and energies are obtained under the density functional theory (DFT) within the local density approximation (LDA).

ON THE "GENERALIZED SLATER" APPROXIMATION

2009 ◽  
Vol 23 (20n21) ◽  
pp. 4087-4095
Author(s):  
J. MESSUD ◽  
P. M. DINH ◽  
E. SURAUD ◽  
P.-G. REINHARD
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Local Approximation ◽  
Approximate Theory ◽  
Density Approximation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Local ◽  
Best Local Approximation

We work within the Density Functional Theory (DFT), in the Local Density Approximation (LDA) with Self Interaction Correction (SIC). We show that, thanks to a formulation which employs two different sets of orbitals, the equations can be written in the form of eigenvalues equations, leading to single electron interpretation. However, the resulting hamiltonian is non-local. We propose to find it's best local approximation within using the Optimized Effective Potential (OEP) method. The resulting approximate theory is denominated "Generalized Slater". We show that this new scheme cures the pathologies of the standard SIC-Slater or SIC-KLI approximations.

Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

2016 ◽  
Vol 30 (21) ◽  
pp. 1650147 ◽  
Author(s):  
S. Ferahtia ◽  
S. Saib ◽  
N. Bouarissa
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
Two Phases

The present study deals with first-principles calculations of the thermal properties of ZnTe in the two phases namely, zinc-blende and wurtzite. The calculations are mainly performed using the density functional theory with the local density approximation and response-function calculations. The full phonon dispersions throughout the Brillouin zone are presented. The temperature dependence of the lattice parameters, bulk modulus, entropy and heat capacity are examined and discussed. Our findings agree reasonably well with those available in the literature.

scholarly journals Nitrogen-induced ferromagnetism in BaO

RSC Advances ◽  
2015 ◽  
Vol 5 (42) ◽  
pp. 33674-33680 ◽  
Author(s):  
Gul Rahman
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Density Functional ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Functional Theory ◽  
Local Spin

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO.

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