What is it about?
Today it is possible to use a computer to understand a material entirely out of the theory, but there are approximations, and this work is about understanding how these approximations affect the calculation.
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Why is it important?
The codes used for these calculations became accessible for many groups and, unfortunately, not all of them understand what is needed to perform these calculations. The work shows with examples what can go wrong.
Perspectives
Understanding the limitations of the electronic structure calculation codes is important.
Professor Claudio Geraldo Schön
Universidade de Sao Paulo Campus da Capital
Read the Original
This page is a summary of: Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D03 Intermetallic Compounds FeM3 (M = Ti, Zr, Hf), Journal of Phase Equilibria and Diffusion, March 2017, Springer Science + Business Media,
DOI: 10.1007/s11669-017-0533-z.
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