Full-Potential KKR Calculations for Point Defect Energies in Al

2005 ◽  
Vol 24-25 ◽  
pp. 237-240 ◽  
Author(s):  
T. Hoshino ◽  
F. Nakamura
Keyword(s):  
Point Defect ◽  
Full Potential ◽  
Defect Energies ◽  
Full Potential Kkr

Native Point Defect Densities and Dark Line Defects in ZnSe

1995 ◽  
Vol 408 ◽  
Author(s):  
M. A. Berding ◽  
A. Sher ◽  
M. Van Schilfgaarde
Keyword(s):  
Free Energy ◽  
Point Defect ◽  
Defect Formation ◽  
Local Density ◽  
Full Potential ◽  
Nonradiative Recombination ◽  
Dark Line ◽  
Frenkel Defect ◽  
Native Point Defect ◽  
Defect Densities

AbstractNative point defect densities (including vacancies, antisites and interstitials) in ZnSe are calculated using a quasichemical formalism, including both vibrational and electronic contributions to the defect free energy. The electronic contribution to the defect formation free energy is calculated using the self-consistent first-principles full-potential linearized muffin-tin orbital (FP-LMTO) method and the local-density approximation (LDA). Gradient corrections are included so that absolute reference to zinc atoms in the vapor phase can be made. We find that the Frenkel defect formation energy is ∼0.3 eV lower at a stacking fault than in the bulk lattice. Nonradiative-recombination-induced Frenkel defect generation at stacking faults is proposed as a mechanism responsible for the limited device lifetimes.

Total-energy calculations with the full-potential KKR method

1998 ◽  
Vol 78 (5-6) ◽  
pp. 417-422 ◽  
Author(s):  
R. Zeller ◽  
M. Asato ◽  
T. Hoshino ◽  
J. Zabloudil ◽  
P. Weinberger ◽  
...  
Keyword(s):  
Total Energy ◽  
Full Potential ◽  
Energy Calculations ◽  
Full Potential Kkr

scholarly journals Full-potential KKR calculations for metals and semiconductors

1999 ◽  
Vol 60 (8) ◽  
pp. 5202-5210 ◽  
Author(s):  
M. Asato ◽  
A. Settels ◽  
T. Hoshino ◽  
T. Asada ◽  
S. Blügel ◽  
...  
Keyword(s):  
Full Potential ◽  
Full Potential Kkr
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