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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51 Citations (Scopus)
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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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