Electronic structure and total-energy calculations forNiTi2-type structures

1993 ◽  
Vol 48 (20) ◽  
pp. 14801-14808 ◽  
Author(s):  
D. Nguyen Manh ◽  
A. Pasturel ◽  
A. T. Paxton ◽  
M. van Schilfgaarde
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Energy Calculations

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.

Atomic Hydrogen in GaN

1995 ◽  
Vol 378 ◽  
Author(s):  
Jürg Neugebauer ◽  
Chris G. Van de Walle
Keyword(s):  
Electronic Structure ◽  
Nitrogen Atom ◽  
Total Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Atomic Hydrogen ◽  
Interstitial Site ◽  
Energy Calculations ◽  
Tetrahedral Interstitial Site ◽  
Cubic Gan

ABSTRACTBased on extensive first-principles total-energy calculations we study the electronic structure, atomic geometry and energetics of atomic hydrogen in cubic GaN. All charge states of hydrogen (H+, H0, H-) are examined. For H- the gallium tetrahedral interstitial site is energetically most stable. All other sites are much higher in energy, indicating a high diffusion barrier for H- in GaN. H+ favors positions on a sphere with a radius of ≈ 1 Å and a nitrogen atom in the center. Among these positions the nitrogen antibonding site is energetically most stable. An unexpectedly large negative-U effect (U = —2.5eV) indicates that H0 is unstable.

Full Potential, Total Energy Lmto Calculation of Interface Structure in Ti-C and W-C Superlattices

1988 ◽  
Vol 141 ◽  
Author(s):  
David L. Price ◽  
Bernard R. Cooper
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Equilibrium Structure ◽  
Crystallographic Structure ◽  
Full Potential ◽  
Energy Calculations ◽  
Self Consistent ◽  
Electronic Structure Methods ◽  
Low Symmetry

AbstractWe discuss calculations of the electronic and crystallographic structure at the interfaces of titanium-carbon and tungsten-carbon superlattices. Specifically, we present total energy calculations for an arrangement of atoms designed to allow direct investigation of the competition between the formation of M-C bonds and C-C bonds. We conclude that the equilibrium structure is dominated by C-C bonding and so find that the interface has a graphite-like atomic arrangement rather than a carbide-like arrangement. These total energy calculations have been performed using a recently developed self-consistent linear combination of muffin-tin orbitals electronic structure method. This is a full-potential, all-electron, variation on standard LMTO electronic structure methods and, along with careful self-consistent determination of the parameters involved, allows accurate total energy calculations of the type of low symmetry systems involved in this study.

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