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Electronic structure of high pressure phase of AlN

Published online by Cambridge University Press:  31 January 2011

Ravindra Pandey ,
Amin Sutjianto ,
Max Seel  and
John E. Jaffe
Ravindra Pandey
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931-1295
Amin Sutjianto
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931-1295
Max Seel
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931-1295
John E. Jaffe
Affiliation:
Physics Department, Michigan Technological University, Houghton, Michigan 49931-1295
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Abstract

Results of ab initio Hartree–Fock calculations for the electronic structure of aluminum nitride in the (high-pressure) rocksalt phase are reported. In the rocksalt phase, the calculated lattice constant is 3.982 Å with the bulk modulus of 329 GPa. The band structure is predicted to be indirect at the X point with a gap of 8.9 eV. In this phase, the bonding is shown to be essentially ionic between Al and N. The direct gap shows a stronger linear dependence on pressure with a pressure derivative of 68 meV/GPa compared to that of the indirect gap with a pressure derivative of 31.7 meV/GPa.

Type
Articles
Information
Journal of Materials Research , Volume 8 , Issue 8 , August 1993 , pp. 1922 - 1927
Copyright
Copyright © Materials Research Society 1993

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References

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