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.

Keywords:

• Density-functional theory
• local density approximations
• magnetic properties
• superconducting materials

Acknowledgements

We are grateful to J. Luo for stimulating discussions and A. Aperis, G. Cuono, F. Forte and A. Romano for useful discussions and critical reading of the manuscript.

Notes

No potential conflict of interest was reported by the authors.