Computation of 3D Band Structure and Density of States (DOS) of 14 Face Centered Cubic (FCC) Crystals using Pseudopotentials

TL;DR

This paper presents a computational method for calculating the 3D electronic band structure and density of states of 14 face-centered cubic crystals using pseudopotentials, aiding material property analysis.

Contribution

It introduces a new computer program based on Cohen-Bergstresser and Monkhorst-Pack techniques for electronic structure calculations of FCC crystals.

Findings

Calculated electronic band structures for 14 FCC crystals.

Generated density of states data for these crystals.

Demonstrated the program's effectiveness in material analysis.

Abstract

Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding these properties before developing the materials. Based on techniques from Cohen-Bergstresser and Monkhorst-Pack, we developed a computer program to calculate the electronic structure and density of the state of 14 fcc crystals.