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.

To be published in Philosophical Magazine. 11 pages, 15 figures

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• Disclosing antiferromagnetism in tetragonal Cr2O3 by electrical measurements
• CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet
• Topological transition in Pb1-xSnxSe using Meta-GGA
• Double-helix magnetic order in CrAs with Pnma space group
• Topological phase diagram of Pb1-xSnxSe1-yTey
• Spatially modulated, orbital selective ferromagnetism in La${}_5$Co${}_2$Ge${}_3$