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- W1991837167 abstract "Electronic structure and magnetic properties of CoS2 with a cubic-pyrite-type structure have been studied by a first-principles density functional theory (DFT) calculation using a linear muffin-tin orbital method within the framework of the generalized gradient approximation for the treatment of exchange-correlation effects. The total energy and magnetic moments are calculated as a function of lattice constant. The calculated lattice constant and magnetic moments are in good agreement with the experimental results. The pressure-volume relationship is obtained by fitting the calculated total energy to the universal equation of state. The derived bulk modulus is 137GPa and the equilibrium volume is 42.16Å3∕f.u. The calculated Co magnetic moment decreases at a rate of −0.0055μB∕GPa as the external pressure less than 3.6GPa, in agreement with the experimental value of −0.005μB∕GPa. The DFT calculations predict the occurrence of a first order pressure induced magnetic transition in CoS2 at a high pressure (12GPa), which is qualitatively consistent with the experimental data which show that the ferromagnetic state in CoS2 is unstable at external pressures higher than 6GPa." @default.
- W1991837167 created "2016-06-24" @default.
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- W1991837167 date "2007-04-05" @default.
- W1991837167 modified "2023-09-26" @default.
- W1991837167 title "Effect of pressure on the itinerant ferromagnet CoS2: A first-principles study" @default.
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- W1991837167 doi "https://doi.org/10.1063/1.2710955" @default.
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