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Pressure dependent properties of cubic boron nitride
Ist Teil von
Solid state communications, 1989-09, Vol.71 (12), p.1055-1058
Ort / Verlag
Oxford: Elsevier Ltd
Erscheinungsjahr
1989
Link zum Volltext
Quelle
Elsevier Journal Backfiles on ScienceDirect (DFG Nationallizenzen)
Beschreibungen/Notizen
Results are presented of ground state and electronic properties of BN made with large numbers of plane waves. Several equations of state are compared with each other and with recent experiments. An estimate, based on LDA calculations, is given of the difference of the energy shift between the Γ
15
c and X
1
c points in the lowest conduction band due to the self-energy corrections. It is found that the shift at these points is not the same. The first and second order pressure coefficients have been calculated and are used together with the experimental Γ
15
v to Γ
15
c and to X
1
c band gaps in order to predict a cross-over pressure from indirect to direct band gap of 11.60 Mbar.