Crystalline Structure Around the Single Vacancy in Silicon: Formation Volume and Stress Effects

1998 ◽  
Vol 532 ◽  
Author(s):  
A. Antonellip ◽  
Efthimios Kaxiras ◽  
D. J. Chadi
Keyword(s):  
Total Energy ◽  
Crystalline Structure ◽  
First Principles ◽  
Relative Concentration ◽  
Atomic Diffusion ◽  
Single Vacancy ◽  
Energy Calculations ◽  
Stress Effects ◽  
Formation Energies

ABSTRACTThe crystalline structure surrounding a single neutral vacancy in silicon is investigated through extensive first-principles total-energy calculations. The results indicate the existence of two distinct distortions of the lattice around the vacancy with essentially the same formation energies at zero pressure, but, however, with different formation volumes. The effect of hydrostatic and biaxial stresses on the relative concentration of each distortion is discussed, suggesting experimental ways to investigate the crystalline structure around the single vacancy and its role as a mediator of atomic diffusion in silicon.

Crystalline Structure Around the Single Vacancy in Silicon: Formation Volume and Stress Effects

1998 ◽  
Vol 527 ◽  
Author(s):  
A. Antonelli ◽  
Efthimios Kaxiras ◽  
D. J. Chadi
Keyword(s):  
Total Energy ◽  
Crystalline Structure ◽  
First Principles ◽  
Relative Concentration ◽  
Atomic Diffusion ◽  
Single Vacancy ◽  
Energy Calculations ◽  
Stress Effects ◽  
Formation Energies

ABSTRACTThe crystalline structure surrounding a single neutral vacancy in silicon is investigated through extensive first-principles total-energy calculations. The results indicate the existence of two distinct distortions of the lattice around the vacancy with essentially the same formation energies at zero pressure, but, however, with different formation volumes. The effect of hydrostatic and biaxial stresses on the relative concentration of each distortion is discussed, suggesting experimental ways to investigate the crystalline structure around the single vacancy and its role as a mediator of atomic diffusion in silicon.

First-Principles Total Energy Study of NbCr2 + V Laves Phase Ternary System

1998 ◽  
Vol 552 ◽  
Author(s):  
Alim Ormeci ◽  
S. P. Chen ◽  
John M. Wills ◽  
R. C. Albers
Keyword(s):  
Ternary System ◽  
Total Energy ◽  
Density Of States ◽  
First Principles ◽  
Laves Phase ◽  
Full Potential ◽  
Self Consistent ◽  
Substitutional Defects ◽  
Cohesive Energies ◽  
Formation Energies

ABSTRACTThe C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

1991 ◽  
Vol 44 (23) ◽  
pp. 13063-13066 ◽  
Author(s):  
R. D. King-Smith ◽  
M. C. Payne ◽  
J. S. Lin
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Real Space ◽  
Energy Calculations

A Theoretical Study of p-Type Doping of ZnO: Problems and Solutions

2001 ◽  
Vol 666 ◽  
Author(s):  
Yanfa Yan ◽  
S.B. Zhang ◽  
S.J. Pennycook ◽  
S.T. Pantelides
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Theoretical Study ◽  
Energy Calculations ◽  
Defect Complexes ◽  
New Approaches ◽  
Impurity Defect ◽  
Problems And Solutions ◽  
P Type ◽  
Made In

ABSTRACTWe present results of a comprehensive set of first-principles total-energy calculations of native and impurity-defect complexes in ZnO and use these results to elucidate the problems that occur in efforts to achieve p-type doping. The analysis naturally leads to new approaches that are likely to overcome the difficulties. The results provide detailed explanations of recent puzzling observations made in attempts to produce p-type ZnO.

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