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.

arXiv commentTo be published in Philosophical Magazine. 11 pages, 15 figures

References in corpus (26)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Maximally-localized Wannier functions for entangled energy bands
• High-throughput electronic band structure calculations: challenges and tools
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• The Challenge of Unconventional Superconductivity
• Unconventional superconductivity in CeIrIn${}_5$ and CeCoIn${}_5$: Specific heat and thermal conductivity studies
• Quantum critical point lying beneath the superconducting dome in iron-pnictides
• Mott transition, antiferromagnetism, and unconventional superconductivity in layered organic superconductors
• Powerlaw optical conductivity with a constant phase angle in high Tc superconductors
• Superconductivity up to 30 K in the vicinity of quantum critical point in BaFe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
• Superconductivity in the vicinity of antiferromagnetic order in CrAs
• Size dependence of the Tc and the superconducting energy gap in nanocrystalline thin films of Nb
• Superconductivity of 2.2 K under Pressure in Helimagnet CrAs
• Stability of ferromagnetism in the half-metallic pnictides and similar compounds: A first-principles study
• Detection of an Unconventional Superconducting Phase in the Vicinity of the Strong First-Order Magnetic Transition in CrAs Using ^75As-Nuclear Quadrupole Resonance
• Structural and Magnetic Phase Diagram of CrAs and its Relationship with Pressure-induced Superconductivity
• Pressure dependence of the magnetic order in CrAs: a neutron diffraction investigation
• Pressure-induced electronic phase separation of magnetism and superconductivity in CrAs
• Mechanism of structural phase transitions in KCrF3
• Strong correlations and the search for high-Tc superconductivity in chromium pnictides and chalcogenides
• Low energy bands and transport properties of chromium arsenide
• Effect of magnetic fluctuations on the normal state properties of Sr_2RuO_4

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