<i>Ab initio</i> NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon

Francesco Mauri; Bernd G. Pfrommer; Steven G. Louie

doi:10.1103/PhysRevLett.79.2340

Ab initio NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon

Francesco Mauri, Bernd G. Pfrommer, and Steven G. Louie

Phys. Rev. Lett. 79, 2340 – Published 22 September 1997

Abstract

The NMR chemical shift spectra of diamond, chemical-vapor-deposited (CVD) diamond, and diamondlike amorphous carbon are computed from first principles. The results of our calculation are in excellent agreement with experiments, and are useful for the interpretation of the NMR spectra in terms of the microscopic structure of the materials. In particular, we show that the NMR and Raman linewidths in polycrystalline CVD diamond are due to stress fluctuations, and we support a heterogeneous model for the amorphous hydrogenated phase.

Received 26 June 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.2340

Authors & Affiliations

Francesco Mauri^1,3, Bernd G. Pfrommer¹, and Steven G. Louie¹

¹Department of Physics, University of California at Berkeley, Berkeley, California 94720
²and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720
³Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PPH-Ecublens, 1015 Lausanne, Switzerland