Porous CrO2: A ferromagnetic half-metallic member in sparse hollandite oxide family

A stable polymorph of CrO2 is predicted using PBE+U method. The porous material is isostructural with alpha-MnO2 making it the second transition metal oxide in sparse hollandite group of materials. However, unlike the anti-ferromagnetic semiconducting character of the alpha-MnO2, it is found to be a ferromagnetic half-metal. At Fermi level, the hole pocket has ample contribution from O-2p orbital, though, the electron pocket is mostly contributed by Cr-3d(xy) and Cr-3d(x)2(-y)2. A combination of negative charge transfer through orbital mixing and extended anti-bonding state near Fermi level is responsible for the half-metallic ferromagnetic character of the structure. A comparative study of rutile and hollandite CrO2 and hollandite MnO2 structures delineate the interplay between structural, electronic and magnetic properties. The material shows a robust magnetic character under hydrothermal pressure, as well as, the band topology is conserved under uniaxial strain. Moderate magneto-crystalline anisotropy is observed and it shows a correspondence with the anisotropy of elastic constants. Occurrence of type-II Weyl nodes and their evolution under pressure is explored.