Self-consistent LCAO calculation of the electronic properties of graphite. I. The regular graphite lattice

1978 ◽  
Vol 17 (2) ◽  
pp. 626-641 ◽  
Author(s):  
Alex Zunger
Keyword(s):  
Electronic Properties ◽  
Lcao Calculation ◽  
Self Consistent ◽  
Graphite Lattice

Theory of DX Centers in AlxGa1-x Alloys

1989 ◽  
Vol 163 ◽  
Author(s):  
D. J. Chadi ◽  
S. B. Zhang
Keyword(s):  
Theoretical Model ◽  
Ab Initio ◽  
Electronic Properties ◽  
Lattice Distortion ◽  
Substitutional Site ◽  
Ionization Energies ◽  
Dx Centers ◽  
Large Lattice ◽  
Self Consistent ◽  
Pseudo Potential

AbstractA theoretical model for DX centers which explains their unusual electronic properties in terms of two distinct bonding configurations for donor impurities in AlxGa1-x As alloys is examined. The results of our ab initio self-consistent pseudo-potential calculations show that for x > ≃20%, the normal fourfold coordinated substitutional site becomes unstable with respect to a large lattice distortion. The model explains the large difference between the thermal and optical ionization energies of DX centers.

Cl chemisorption on the Pd(001) surface: A self-consistent LCAO calculation of electronic structure

1981 ◽  
Vol 39 (11) ◽  
pp. 1129-1132 ◽  
Author(s):  
H.S. Greenside ◽  
D.R. Hamann
Keyword(s):  
Electronic Structure ◽  
Lcao Calculation ◽  
Self Consistent

Electronic properties of austenite and martensite Fe-9%Mn alloys

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Ercan Uçgun ◽  
Hamza Ocak
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Lattice Relaxation ◽  
The Self ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Generalized Gradient Approximation ◽  
Self Consistent

AbstractWe calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

Optical and Electronic Properties of GaN Based Heterostructures: A Self-Consistent Time-Dependent Approach

2001 ◽  
Vol 183 (1) ◽  
pp. 121-124 ◽  
Author(s):  
A. Reale ◽  
A. Di Carlo ◽  
P. Lugli ◽  
A. Kavokin
Keyword(s):  
Electronic Properties ◽  
Time Dependent ◽  
Optical And Electronic Properties ◽  
Self Consistent
Sign in / Sign up

Export Citation Format

Share Document