Structural, Electronic, Magnetic and Vibrational Properties of Full-Heusler Ir2CrX (X = Si, Ge) Compounds
Gh. Forozania, F. Karami AFFSTARTaAFFSTOP AUTHSTOP,, M. Moradib
aDepartment of Physics, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran
bDepartment of Physics, College of Sciences, Shiraz University, Shiraz 71946, Iran
Received: January 28, 2020; in final form February 4, 2020
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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.

DOI:10.12693/APhysPolA.137.430
topics: full-Heusler alloys, electronic structure, magnetic properties, half-metal ferromagnetic, dynamical stability