Investigation of the Electromagnetic Properties of Silicon Carbide in the mmWave Frequency Range Using Density Functional Theory

This study uses density functional theory (DFT) to investigate the electromagnetic (EM) properties of silicon carbide (SiC). Focuses on developing a methodology bridging the gap between nanoscale and continuum modeling. Using the SIESTA program, the crystal structure of SiC is modeled. In the simulations, the influence of the electric field in two directions was checked, revealing the anisotropic behavior of the material. From the real and imaginary permittivity, the loss angle in SiC up to 450 THz was calculated with the smallest value for $\mathbf{72.5 ~ GHz}$. Conductivity was also obtained for this particular frequency.

I. Introduction

Millimeter-wave materials measurements have evolved along with innovative techniques for accurately determining the electromagnetic parameters needed to model systems. A key goal is to combine continuous and ab initio modeling, with efforts by organizations such as the European Materials Modeling Council (EMMC) to integrate different approaches to achieve greater accuracy. Collecting and correlating data from different methods is thus crucial to a consistent understanding of materials properties. This involves comparing results derived from different software and methodologies, a practice essential for achieving a unified understanding of the material behavior.