Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases

Due to the high magnetic coupling strength between the Cr elements, the bulk phase CrO2 is one of several ferromagnetic oxides known to have the highest Curie temperature. When the dimensionality of the material is reduced from 3D to 2D, the 2D CrO2 system material is expected to maintain a high Curie temperature. In this work, we predict two new phases of CrO2 monolayer (D3d and D2h) by using first-principles calculations. We have found that the Curie temperature of 2D CrO2 is much lower than that of its bulk phase, but still remains as high as 191 K, which is comparable to that of Fe2Cr2Ge6. In addition, 1L D3d-CrO2 is in the ferromagnetic state, while 1L D2h-CrO2 is in the antiferromagnetic state. Also, the different geometric structure affects its electrical properties: the 1L D3d-CrO2 is a half-metal while 1L D2h-CrO2 is a semiconductor. Our studies have shown that there is a wealth of electrical and magnetic properties in CrO2.