Investigation of the Mechanical, Electronic and Phonon Properties of X2ScAl (X = Ir, Os, and Pt) Heusler Compounds

A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

“…No experimental data were found for the lattice parameters of the compounds Os 2 TiAl and Os 2 VAl for comparison. The mass modulus calculated for the material Os 2 ScAl is closer to the available results [34]. For the mass modulus of the compounds Os 2 TiAl and Os 2 VAl, no experimental value was found for comparison.…”

“…where E 0 is the minimum energy at T = 0 K, B is the bulk modulus, B' is the bulk modulus derivative and V 0 is the equilibrium volume, all the points are effectuated by using the LDA approximation [30]. The optimized lattice parameter is almost the same as what has already been reported [34,36,37]. The results concerning the optimization of three materials Os 2 YAl, (Y=Sc, Ti, V), (lattice parameters, the compressibility modulus, and their derivatives, and the equilibrium energies, optimized with the LDA and PBE), are grouped in Table I.…”

“…The compounds Os 2 YAl, (Y=Sc, Ti, and V), as most "Full Heusler" alloys crystallize in type structure "regular" (Cu 2 MnAl, L 21 prototype) with space group Fm 3m N • :225, the atoms are located at the Wyckoff coordinates: with Os atoms are positioned at 8c (0.25,0.25,0.25), Y=Sc, Ti, V atoms at 4b (0.5,0.5,0.5), and Al 4a (0,0,0) [34]. The CrySDen [35] package has been used to plot the crystal structure of Os 2 YAl, (Y=Ti, Sc, V), as shown in Fig.…”

“…1. We used Michael Gillisen's parameter with a magnetic moment equal to zero [36], and the data available [34,37] so we performed detailed structural optimizations by minimizing all energies. Figure 2 presents the total energy as a function of the volume for the three compounds.…”

“…The results concerning the optimization of three materials Os 2 YAl, (Y=Sc, Ti, V), (lattice parameters, the compressibility modulus, and their derivatives, and the equilibrium energies, optimized with the LDA and PBE), are grouped in Table I. The calculated lattice equilibrium constant values (a 0 ) of the Os 2 YAl compounds (y = Sc, Ti, and V) are compared to the lattice parameters available in the literature which are very close to each other [34,36,37]. The lattice constants for Os 2 ScAl, Os 2 TiAl, and Os 2 VAl differs by a percentage of approximately 1.83%, 1.8%, and 1.53%, respectively using LDA approximation, for PBE approach the results are improved.…”