Eur. Phys. J. B 71, 185-194 (2009)
https://doi.org/10.1140/epjb/e2009-00272-6

Structural, elastic, electronic, optical and thermal properties of c-SiGe₂N₄

¹ Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
² School of Microelectronic Engineering, University Malaysia Perlis, Block A Kompleks Pusat Pengajian, 02600 Jejawi Arau, Perlis, Malaysia
³ Département de Technologie, Université de Mascara, 29000 Mascara, Algeria

Corresponding author: ^a a_bouhemadou@yahoo.fr

Received: 12 February 2009
Revised: 25 June 2009
Published online: 18 August 2009

Abstract

We have investigated the structural, elastic, electronic, optical and thermal properties of c-SiGe₂N₄ by using the ultrasoft pseudopotential density functional method within the generalized gradient approximation. The calculated structural parameters, including the lattice constant, the internal free parameter, the bulk modulus and its pressure derivative are in agreement with the available data. The independent elastic constants and their pressure dependence, calculated using the static finite strain technique, satisfy the requirement of mechanical stability, indicating that c-SiGe₂N₄ compound could be stable. We derive the shear modulus, Young's modulus, Poisson's ratio and Lamé's coefficients for ideal polycrystalline c-SiGe₂N₄ aggregate in the framework of the Voigt-Reuss-Hill approximation. We estimate the Debye temperature of this compound from the average sound velocity. Band structure, density of states, Mulliken charge populations and pressure coefficients of energy band gaps are investigated. Furthermore, in order to understand the optical properties of c-SiGe₂N₄, the dielectric function, refractive index, extinction coefficient, optical reflectivity and electron energy loss are calculated for radiation up to 40 eV. Thermal effects on some macroscopic properties of c-SiGe₂N₄ are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–2000 K. For the first time, the numerical estimates of the elastic constants and related parameters, and the thermal properties are performed for c-SiGe₂N₄.