First principles study of structural, magnetic and electronic properties of half-metallic CrO 2 under pressure

V. Srivastava, M. Rajagopalan () and S. P. Sanyal

The European Physical Journal B: Condensed Matter and Complex Systems, 2008, vol. 61, issue 2, 131-139

Abstract: A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, density of states and energy band structures of half-metallic CrO 2 at ambient as well as at high pressure. The magnetic and structural stabilities are determined from the total energy calculations. From the present study we predict a magnetic transition from ferromagnetic (FM) state to a non-magnetic (NM) state at 65 GPa, which is of second order in nature. We also observe from our calculations that CrO 2 is more stable in tetragonal phase (rutile-type) at ambient conditions and undergoes a transition to an orthorhombic structure (CaCl 2 -type) at 9.6 GPa, which is in good agreement with the experimental results. We predict a second structural phase transition from CaCl 2 - to fluorite-type structure at 89.6 GPa with a volume collapse of 7.3%, which is yet to be confirmed experimentally. Interestingly, CrO 2 shows half metallicity under ambient conditions. After the first structural phase transition from tetragonal to orthorhombic, half metallicity has been retained in CrO 2 and it vanishes at a pressure of 41.6 GPa. Ferromagnetism is quenched at a pressure of 65 GPa. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2008

Keywords: 71.15.Mb Density functional theory; local density approximation; gradient and other corrections; 71.15.Nc Total energy and cohesive energy calculations; 75.50.-y Studies of specific magnetic materials (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1140/epjb/e2008-00063-7

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