Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations

C.M. Fang, G.A. Wijs, de, H.T.J.M. Hintzen, G. With, de

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Abstract

The phonon spectrum of cubic Si3N4 was calcd. by 1st-principles techniques. The results permit an assessment of important mech. and thermo-dynamical properties such as the bulk modulus, lattice sp. heat, vibration energy, thermal expansion coeff., and thermal Gruneisen parameter for this compd. The calcd. phonon spectrum shows a gapless spectrum extending to a cutoff energy of .apprx.1030 cm-1. The calcd. Raman- and IR-active phonon frequencies are compared with measured data in the literature.
Original languageEnglish
Pages (from-to)5175-5180
JournalJournal of Applied Physics
Volume93
Issue number9
DOIs
Publication statusPublished - 2003

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thermodynamic properties
bulk modulus
thermal expansion
cut-off
heat
vibration
energy

Cite this

Fang, C.M. ; Wijs, de, G.A. ; Hintzen, H.T.J.M. ; With, de, G. / Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations. In: Journal of Applied Physics. 2003 ; Vol. 93, No. 9. pp. 5175-5180.
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Phonon spectrum and thermal properties of cubic Si3N4 from first-principles calculations. / Fang, C.M.; Wijs, de, G.A.; Hintzen, H.T.J.M.; With, de, G.

In: Journal of Applied Physics, Vol. 93, No. 9, 2003, p. 5175-5180.

Research output: Contribution to journalArticleAcademicpeer-review

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AU - With, de, G.

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AB - The phonon spectrum of cubic Si3N4 was calcd. by 1st-principles techniques. The results permit an assessment of important mech. and thermo-dynamical properties such as the bulk modulus, lattice sp. heat, vibration energy, thermal expansion coeff., and thermal Gruneisen parameter for this compd. The calcd. phonon spectrum shows a gapless spectrum extending to a cutoff energy of .apprx.1030 cm-1. The calcd. Raman- and IR-active phonon frequencies are compared with measured data in the literature.

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