Investigation of multilayer relaxation on Al(110) with the use of self-consistent total-energy calculations

1985 ◽  
Vol 32 (6) ◽  
pp. 3446-3450 ◽  
Author(s):  
K. M. Ho ◽  
K. P. Bohnen
Keyword(s):  
Total Energy ◽  
Use Of Self ◽  
Energy Calculations ◽  
Self Consistent

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

1991 ◽  
Vol 253 ◽  
Author(s):  
G. Y. Guo ◽  
W. M. Temmerman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Elastic Constants ◽  
Numerical Techniques ◽  
Structure Program ◽  
Energy Calculations ◽  
Electronic And Magnetic Properties ◽  
Static Spin ◽  
Self Consistent

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

Identification of Chalcogen Defects in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Franz Beeler ◽  
Matthias Scheffler ◽  
Ove Jepsen ◽  
Olle Gunnarsson
Keyword(s):  
Green Function ◽  
Total Energy ◽  
Experimental Research ◽  
Point Defects ◽  
Substitutional Site ◽  
Energy Calculations ◽  
Defect Position ◽  
Self Consistent ◽  
Defects In Semiconductors ◽  
Formation Energies

AbstractWe show how self-consistent total-energy calculations can be used to identify the position of defects in semiconductors. Despite intensive experimental research on S, Se and Te point defects in Si, it has remained unclear whether these impurities occupy substitutional or Td-interstitial sites. Our Green-function total-energy calculations show that the substitutional site is favored by several eV and therefore the stable defect position is identified as substitutional. We further consider the formation energies of distant defect pairs consisting of a substitutional chalcogen and a Si self-interstitial and we study the reaction where the two constituents change places.

Recent Advances in Non Self-Consistent Total Energy Calculations in Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
M. van Schilfgaarde ◽  
A.T. Paxton ◽  
A. Pasturel ◽  
M. Methfessel
Keyword(s):  
Phase Diagram ◽  
Total Energy ◽  
First Principles ◽  
Materials Science ◽  
Local Density ◽  
Tight Binding ◽  
Density Approximation ◽  
Energy Calculations ◽  
Self Consistent ◽  
Mixing Enthalpies

In recent years, total energy calculations based on the local density approximation (LDA) have begun to find applications in materials science [1]. In the context of the present symposium, the most relevant application is to the calculation of total and relative energies of ordered alloy phases and their mixing enthalpies. The first-principles LDA approach is now taking over from tight-binding or simple empirical schemes in providing input to phase diagram calculations, for example, using Connolly-Williams inversion [2]. We wish to make two points in our contribution to the symposium.

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