Electronic properties ofNb3Ge andNb3Al from self-consistent pseudopotentials. II. Bonding, electronic charge distributions, and structural transformation

1979 ◽  
Vol 19 (4) ◽  
pp. 1751-1761 ◽  
Author(s):  
K. M. Ho ◽  
Warren E. Pickett ◽  
Marvin L. Cohen
Keyword(s):  
Electronic Properties ◽  
Structural Transformation ◽  
Electronic Charge ◽  
Charge Distributions ◽  
Self Consistent

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.

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).

Dipole moments of some molecules in dilute benzene solutions

1968 ◽  
Vol 46 (4) ◽  
pp. 523-526 ◽  
Author(s):  
E. Bock ◽  
D. Iwacha
Keyword(s):  
Dipole Moments ◽  
Electronic Charge ◽  
Molecular Electronic ◽  
Charge Distributions

The dipole moments of bromochloromethane, bromodichloromethane, bromotrichloromethane, dimethylcarbamyl chloride, dimethylcarbamyl fluoride, vinyl formate, phenyl chlorothiolformate, γ-valerolactone, and 2-iodopropene were determined in dilute benzene solutions at 25 °C. The observed magnitudes of the dipole moments are rationalized in terms of molecular electronic charge distributions.

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