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Title: First principles study of pressure induced magnetic transition in CrO₂
Authors: Srivastava, Vipul
Sanyal, Sankar P
Rajagopalan, M
Keywords: Transition metal compounds;Magnetic phase transition;Pressure effect;Electronic structure
Issue Date: Jun-2008
Publisher: CSIR
Abstract: Using first principles density functional theory calculations based on the tight-binding linear muffin tin orbital method, the magnetic and electronic structures for the ferromagnetic state of CrO₂ at high pressure have been investigated. A pressure-induced second order magnetic phase transition from ferromagnetic (FM) to non-magnetic (NM) at very high pressure of 65 GPa is predicted. The ground state properties like magnetic moment and lattice parameter are in good agreement with the experimental results. The band structure and density of states are plotted for FM and NM states. In NM calculation at ambient conditions CrO₂ shows metallic phase, while it shows half-metallic phase in FM state.
Page(s): 397-399
ISSN: 0019-5596
Appears in Collections:IJPAP Vol.46(06) [June 2008]

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