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Ab Initio Calculation of Structural, Lattice Dynamical, and Thermal Properties of Cubic Silicon Carbide by K. Karch; P. Pavone; W. Windl; D. Strauch; F. Bechstedt is a Physics and Astronomy article available to read on EtoBox.

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## Abstract We present first‐principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C SiC). The plane‐wave pseudopotential approach to density functional theory (DFT) in the local density approximation has been used to calculate the equilibrium properties of 3C SiC, i.e., the ground‐state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear‐response theory within DFT has been used to obtain the phonon frequencies, the eigenvectors, and the mean‐square atomic displacements. Furthermore, we calculated the mode Grueisen parameters, the internal‐strain parameter, the elastic constants, the Born effective charge, and the high‐frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi‐harmonic approximation. Finally, the second‐order Raman spectrum of 3C SiC has been calcul

Who reads Ab Initio Calculation of Structural, Lattice Dynamical, and Thermal Properties of Cubic Silicon Carbide?

Author

K. Karch; P. Pavone; W. Windl; D. Strauch; F. Bechstedt

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

1995

Language

EN

Field

Physics and Astronomy (Physical Sciences)