Abstract
An accurate full-potential density-functional method is used to study zircon-type YCrO4 as a function of pressure. The lattice parameters and oxygen positions of YCrO4 in zircon-type and scheelite-type structures are investigated in theory. It is calculated by considering the on-site Coulomb interaction that a phase transition from the zircon phase to the scheelite phase takes place at a pressure of 2.9 GPa, which is in good agreement with the experimental observation. The bulk moduli evaluated from the Murnaghan equation as the relation of the total energies with unit cell volumes are 121.61 GPa and 141.28 GPa for the zircon phase and the scheelite phase, respectively. From the spin-dependent density of states and the energy bands, it is concluded that YCrO4 is a ferromagnetic insulator with a magnetic moment of about 1 mu(B) per formula for both phases.
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