Teaching Reciprocal Space to Undergraduates via Theory and Code Components of an IPython Notebook

• Matthew N. Srnec ^[2] ; Shiv Upadhyay ^[1] ; Jeffry D. Madura ^[1]
  1. [1] Duquesne University

     Duquesne University

     City of Pittsburgh, Estados Unidos

     
  2. [2] Franciscan University, United States
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 93, Nº 12, 2016, págs. 2106-2109
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • In this technology report, a tool is provided for teaching reciprocal space to undergraduates in physical chemistry and materials science courses. Reciprocal space plays a vital role in understanding a material’s electronic structure and physical properties. Here, we provide an example based on previous work in the Journal of Chemical Education literature, carry out a calculation of reciprocal space vectors by hand, and present a computational tool for applying this mathematical process to other systems. Along with this paper, we have provided the stand-alone Python program that converts real space vectors to reciprocal space vectors and have also provided an IPython notebook that combines theory with components of the full Python code so that instructors can use this tool in their physical chemistry or materials science lectures.