Issue 43, 2018, Issue in Progress

Structural, magnetic and electronic properties of CrO2 at multimegabar pressures

Abstract

As the only half-metallic ferromagnetic material in 3d transition metal dioxides, CrO2 has attracted great scientific interest from materials science to physical chemistry. Here, an investigation into the structural, magnetic and electronic properties of CrO2 under high pressure has been conducted by first-principles calculations based on density functional theory. Static calculations have predicted that CrO2 undergoes structural transitions with the sequence of rutile-type → CaCl2-type → pyrite-type → Pnma → (Fe2P-type→) I4/mmm at high pressures. In addition, a transition from the ferromagnetic state to the non-magnetic state with the magnetic collapse of Cr is observed in CrO2 at the pyrite–Pnma transition. This transition also delocalizes the 3d electrons of Cr and leads to a metallic character of CrO2. The equation of state, elasticity and band gap for each energetically favorable phase of CrO2 are determined. Our results not only bridge the gap about the high-pressure behavior of CrO2 in previous studies but also extend our understanding of its properties up to multimegabar conditions. According to previous data and present results, we further discuss and summarize the high-pressure behavior of various AO2 compounds. This can contribute to investigating properties of other AO2 compounds or exploring novel materials at high pressures.

Graphical abstract: Structural, magnetic and electronic properties of CrO2 at multimegabar pressures

Article information

Article type
Paper
Submitted
28 May 2018
Accepted
29 Jun 2018
First published
09 Jul 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 24561-24570

Structural, magnetic and electronic properties of CrO2 at multimegabar pressures

S. Huang, X. Wu, J. Niu and S. Qin, RSC Adv., 2018, 8, 24561 DOI: 10.1039/C8RA04537B

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