Ab Initio Study of the Electronic and Energy Properties of Diamond Carbon

Abstract

In this chapter, we present a study on the electronic properties of diamond carbon, using band structure and density of states calculations. The calculations are based on the use of the grid-based projector-augmented wave (GPAW) and atomic simulation environment (ASE) methods. The main results of our work are the optimization of diamond energy (to −17.57 eV) and the calculation of the gap with the PBE (Perdew, Burke, and Ernzerhof) and the functional hybrid PBE0 hybrid functional, which is about 5.368 eV (the closest value to the value found in the literature). We were also able to reproduce the experimental value of the lattice constant of diamond to within 0.2% for PBE0 and 0.4% for PBE. Our results contribute to the study of the electronic properties of diamond using GPAW and ASE simulation, which is a set of Python modules, designed to facilitate the setup, execution, and analysis of atomic/electronic calculations. This tight integration of ASE and GPAW should be exploited in future research of the electronic properties of diamond, which is one of the most promising materials for the integrated electronic and photonic, radio, optoelectronic, and quantum devices industry. This chapter provides interesting information for the theoretical and experimental communities working in this field.