Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir<sub>2</sub>CrX (X = Si, Ge) Compounds
Gh. Forozani, F. Karami AFFSTARTaAFFSTOP AUTHSTOP
Abstract
The structural, electronic, magnetic, and vibrational properties of full-Heusler compounds Ir2CrSi and Ir2CrGe based on the density functional theory are investigated. Ir2CrSi is half-metallic ferromagnet at equilibrium lattice constant and preserves its half-metallic behavior under stress. Ir2CrGe just represents half-metallicity under stress. For this reason, we changed the equilibrium lattice constant from -4%a0 to +4%a0 in a range of a = (a0 x%a0), where x = 1, 2, 3, 4, and calculations were done for these new lattice parameters. In all of this interval Ir2CrSi holds its half-metallic property. The dynamical stability at equilibrium lattice constant and under stress have been investigated. The Ir2CrSi compound has dynamical stability at lattice constant a = a0 -3%a0 and a = a0 -4%a0. The estimated Curie temperatures of Ir2CrSi and Ir2CrGe at equilibrium lattice constant occur to be 616.3 K and 415.3 K, respectively.