Quick search Find article
Quick search
Find article

Atomic relaxation in silicon carbide polytypes

C Cheng, Volker Heine and R J Needs

Show affiliations


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)



  1. Atomic relaxation in silicon carbide polytypes

    C Cheng et al 1990 J. Phys.: Condens. Matter 2 5115

  2. Extreme mass ratio inspirals: LISA's unique probe of black hole gravity

    Kostas Glampedakis 2005 Class. Quantum Grav. 22 S605

  3. Fractal scale-free networks resistant to disease spread

    Zhongzhi Zhang et al J. Stat. Mech. (2008) P09008

  4. Solid 7Li-NMR and in situ XRD studies of the insertion reaction of lithium with tin oxide and tin-based amorphous composite oxide

    Kazuhiko Furuya et al 2001 J. Phys.: Condens. Matter 13 3519

  5. Band structure of absorptive photonic crystals

    A Tip et al 2000 J. Phys. A: Math. Gen. 33 6223

  6. Golden gaskets: variations on the Sierpiński sieve

    Dave Broomhead et al 2004 Nonlinearity 17 1455

  7. Solitary waves on FPU lattices: II. Linear implies nonlinear stability

    G Friesecke and R L Pego 2002 Nonlinearity 15 1343

  8. Solitary waves on Fermi–Pasta–Ulam lattices: IV. Proof of stability at low energy

    G Friesecke and R L Pego 2004 Nonlinearity 17 229

  9. Solitary waves on Fermi–Pasta–Ulam lattices: III. Howland-type Floquet theory

    G Friesecke and R L Pego 2004 Nonlinearity 17 207

  10. Solitary waves on FPU lattices: I. Qualitative properties, renormalization and continuum limit

    G Friesecke and R L Pego 1999 Nonlinearity 12 1601

Users also read

What's this?
This innovative new feature generates a list of articles 'also read' by other users based on them reading the original article. Article abstracts citations and references are all considered and weighted accordingly. We hope that this will help you find relevant papers for your research.

  1. Silicon carbide polytypes are equilibrium structures
  2. Inter-layer interactions and the origin of SiC polytypes

Related review articles

What's this?
View review articles related to this research to gain an insight into the key trends in this subject area. Related review articles are selected based on PACS/MSC codes, and are no more than three years old.

  1. Magnesium dititanate (MgTi2O5) with pseudobrookite structure: a review
  2. Structure of silicon/oxide and nitride/oxide interfaces

View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.