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Electronic Structure of Boron and Boron-Rich Borides

Published online by Cambridge University Press:  25 February 2011

Alfred C. Switendick
Alfred C. Switendick*
Affiliation:
Solid State Theory Division 1151, Sandia National Laboratories, P. 0. Box 5800, Albuquerque, NM 87185
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Abstract

I have calculated the electronic structure of cubic B12 and B12 P2 using the linear augmented plane wave method. These calculations are selfconsistent and include calculation of the total energy. Within the strict muffin tin approximation (spheres centered only on atomic positionsconstant potential otherwise) these systems are unbound with respect to the atomic constituents. Using interstitial spheres, up to 77% of the unit cell can easily be filled to yield much more reasonable total energies. Although the improvement in the total energy is significant upon including the interstitial spheres, the band structure and densities of states are not significantly changed. Similarly, the real atomic charge distributions (B, P) are little changed, while the interstitial distribution does change to reflect the additional freedom provided by the interstitial spheres. Results including the rhombohedral and icosohedral distortions in both systems are discussed. Gaps are found to open up in the alpha rhombohedral boron and in the B12 P2 systems as are observed experimentally.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 97: Symposium I – Novel Refractory Semiconductors , 1987 , 45
Copyright
Copyright © Materials Research Society 1987

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References

REFERENCES

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