Title: First principles study of structural, magnetic and electronic properties of CrAs,
Abstract: We report ab initio density functional calculations of the structural and
magnetic properties, and the electronic structure of CrAs. To simulate the
observed pressure-driven experimental results, we perform our analysis for
different volumes of the unit cell, showing that the structural, magnetic and
electronic properties strongly depend on the size of the cell. We find that the
calculated quantities are in good agreement with the experimental data, and we
review our results in terms of the observed superconductivity.