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