Influence of Atomic Sphere Radii on the Electron-Positron Momentum Density Calculated for SiC within the LMTO-ASA

• Authors: A. Rubaszek
• Languages of publication: EN

Abstracts

EN

The atomic sphere approximation consists in replacing the Wigner-Seitz polyhedron, containing individual atom, by the sphere of the same volume. In the case of several not equivalent atoms per primitive cell, e.g. for SiC, the radii of atomic spheres, centred at different atoms, are not uniquely determined and should be judiciously chosen. In the present work one studies the effect of choice of atomic sphere radii on the resulting electron band structure and momentum density as well as the electron-positron momentum density. Calculations were performed for SiC within the linear muffin-tin orbital atomic sphere approximation method.

Keywords

EN

78.70.Bj; 71.15.Ap; 71.20.Mq

Discipline

• 78.70.Bj: Positron annihilation(for positron states, see 71.60.+z in electronic structure of bulk materials; for positronium chemistry, see 82.30.Gg in physical chemistry and chemical physics)
• 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
• 71.20.Mq: Elemental semiconductors

• Journal: Acta Physica Polonica A
• Year: 2006
• Volume: 110
• Issue: 5
• Pages: 683-689

Dates

published

2006-11

received

2006-06-05

Contributors

author

A. Rubaszek

• Institute of Low Temperatures and Structure Research, Polish Academy of Sciences, P.O. Box 1410, 50-950 Wrocław 2, Poland

References

• 1. For review and references see e.g. http://www.ioffe.rssi.ru/SVA/NSM/Semicond/SiC/bandstr.html
• 2. For review and references see e.g. http://www.ioffe.ru/SVA/NSM/Semicond/Si/bandstr.html
• 3. For review and references see e.g. http://www.ioffe.ru/SVA/NSM/Semicond/Diamond/bandstr.html
• 4. For review see e.g. M.J. Puska, R.M. Nieminen, Rev. Mod. Phys., 66, 841, 1994; R.M. Nieminen, in: Positron Spectroscopy of Solids, Eds. A. Dupasquier, A.P. Mills, IOS Press, Amsterdam 1996, p. 443
• 5. O.K. Andersen, Phys. Rev. B, 12, 3600, 1975; W.R.L. Lambrecht, O.K. Andersen, ibid., 34, 2439, 1986
• 6. T. Jarlborg, A.K. Singh, Phys. Rev. B, 36, 4660, 1987
• 7. P. Harthoorn, P.E. Mijnarends, J. Phys. F, 8, 1147, 1978
• 8. P. Hohenberg, W. Kohn, Phys. Rev., 136, B964, 1964; W. Kohn, L.J. Sham, ibid., 140, A133, 1965

Identifiers

DOI

10.12693/APhysPolA.110.683