T A G Eberlein et al 2003 J. Phys.: Condens. Matter 15 S2897 doi:10.1088/0953-8984/15/39/013
T A G Eberlein1, L Huggett1, R Jones1 and P R Briddon2
Show affiliationsWe present the results of theoretical calculations of the structure, diffusion and rotational energies, and the ro-vibrational modes, of the hydrogen molecule in the hexagonal part of 4H-SiC and in 2H-GaN. In both materials, the molecule is stable and aligned along the c-axis. Its rotational barrier is sufficiently large that ortho- and para-forms have almost degenerate ro-vibrational modes. The origin of two modes at 4090 and 4110 cm−1 attributed to molecules observed in multi-transmission FTIR experiments on Mg doped insulating GaN grown by OMVPE is discussed.
Issue 39 (8 October 2003)
Received 7 August 2003
Published 19 September 2003
T A G Eberlein et al 2003 J. Phys.: Condens. Matter 15 S2897
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