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Atomic relaxation in silicon carbide polytypes

C Cheng, Volker Heine and R J Needs

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The relaxed structures of the (1), (2), (23) and (3) polytypes of silicon carbide are calculated using the pseudopotential total-energy technique with norm-conserving pseudopotentials and the local density approximation to the exchange-correlation energy. A 'tension model' is proposed to account for the atomic forces and stresses of the ideal structures and the results of the detailed relaxed structures. The authors also deduce the force field due to an isolated antiphase boundary from the calculated atomic forces of the ideal structures. The energies associated with these relaxations are about 1 meV per SiC pair of atoms per antiphase boundary. In order to calculate it, they have developed a new formulation, which should be of wider use in calculating relaxation energies. They discuss the different effects of longitudinal and transverse relaxations on the stability of the polytypes, particularly (23) as a possible intermediate phase between (2) and (3).


PACS

61.66.Fn Inorganic compounds

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

71.20.Nr Semiconductor compounds

71.15.Nc Total energy and cohesive energy calculations

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Condensed matter: structural, mechanical & thermal

Dates

Issue 23 (11 June 1990)



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