scholarly journals Bounds on the range of density-functional-theory point-defect levels in semiconductors and insulators

2014 ◽  
Vol 92 ◽  
pp. 431-438 ◽  
Author(s):  
N.A. Modine ◽  
A.F. Wright ◽  
S.R. Lee
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Point ◽  
Defect Levels

scholarly journals Density functional theory study of the point defect energetics in γ-LiAlO2, Li2ZrO3 and Li2TiO3 materials

2018 ◽  
Vol 511 ◽  
pp. 375-389 ◽  
Author(s):  
Yueh-Lin Lee ◽  
Jamie Holber ◽  
Hari P. Paudel ◽  
Dan C. Sorescu ◽  
David J. Senor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Calculation Of Positron Characteristics In Silicon Carbide

2000 ◽  
Vol 640 ◽  
Author(s):  
Bernardo Barbiellini ◽  
Jan Kuriplach ◽  
Wolfgang Anwand ◽  
Gerhard Brauer
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Silicon Carbide ◽  
Point Defect ◽  
First Principles ◽  
Crucial Role ◽  
Density Functional ◽  
Functional Theory ◽  
Defect Identification ◽  
Core Electrons

ABSTRACTPositron affinity calculations performed by a first-principles approach based on density functional theory reveal, contrary to many other semiconductors, that free positrons and positronium atoms can escape from SiC. It is found that the treatment of the electronpositron interaction plays a crucial role when calculating the annihilation characteristics. These characteristics originating from both valence and core electrons, combined with the corresponding measurements, yield a very useful tool for surface studies and point defect identification in the bulk. Calculations will be compared with available experimental data.

Application of Density Functional Theory to Point Defect Anelasticity of Carbon-Containing Austenitic Alloys

2012 ◽  
Vol 184 ◽  
pp. 69-74
Author(s):  
Ronald Gibala ◽  
W.A. Counts ◽  
C. Wolverton
Keyword(s):  
Density Functional Theory ◽  
Point Defect ◽  
Density Functional ◽  
Magnetic State ◽  
Binding Energies ◽  
Relaxation Processes ◽  
Functional Theory ◽  
Defect Complexes ◽  
Austenitic Alloys ◽  
Point Defect Clusters

We have used density functional theory (DFT) to determine binding energies (BE’s) of carbon-vacancy (C-v) point-defect complexes of probable importance to C-based anelastic relaxation processes in fcc iron alloys. Calculations are presented for three types of stable point defect clusters: C-v pairs, di-C-v triplets, and tri-C-v quadruplets. We demonstrate semi-quantitative consistency of the calculated BE’s with internal friction results on Fe-36%Ni-C alloys. The BE’s, which are in the range-0.37 eV to-0.64 eV, were determined for a hypothetical non-magnetic (NM) fcc Fe. The effect of the magnetic state of fcc Fe on some of these quantities was investigated by DFT and is shown to be significant; the BE’s appear to be reduced in antiferromagnetic (AFM) fcc Fe.

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