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Point-defects in magnesium sulfide

Published online by Cambridge University Press:  03 March 2011

Upendra Puntambekar,
Sunder Veliah and
Ravindra Pandey
Upendra Puntambekar
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931–1295
Sunder Veliah
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931–1295
Ravindra Pandey
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931–1295
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Abstract

The results of a study of point defects in MgS are presented. First we obtain empirical interionic potentials in the framework of a shell model and then calculate defect energies using the HADES and ICECAP simulation procedures. The calculated Schottky formation energy is 10.9 eV in comparison to the cation and anion Frenkel formation energies of 11.9 and 25.1 eV, respectively. The migration energy by the vacancy mechanism of the Mg2+ and S2− ions is predicted to be 2.5 and 3.4 eV, respectively. One-electron ICECAP calculations yield the optical absorption energy of 3.1 eV for the F+ center in MgS.

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Articles
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Journal of Materials Research , Volume 9 , Issue 1 , January 1994, pp. 132 - 134
Copyright
Copyright © Materials Research Society 1994

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References

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