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Structural, elastic and electronic properties of Fe2TiSi full-Heusler compound
Mustafa ÖZDURAN and Raşit UMUCU
Ahi Evran Üniversitesi Fen Edebiyat Fakültesi, Fizik Bölümü, 40100, BağbaşıKırşehir/TURKEY
The structural, elastic and electronic properties of Fe2TiSi full-Heusler compound has been
determined by means of MedeA-VASP code calculations. The calculated lattice constants, bulk
modulus, and first-order pressure derivative of the bulk modulus are reported for the L21
structure and compared with previous experimental and theoretical values. The elastic constants
(C11, C12 and C44) in L21 phase for Fe2TiSi compound are calculated using the energy-strain
method. These calculated elastic constants satisfy the mechanical stability criterion and the
brittle of Fe2TiSi is predicted by Pugh's criterion. We also carried out the electronic band
structure and the density of states (DOS) calculations for Fe2TiSi. The calculations predict that
the Fe2TiSi exhibits a band gap of 0.46 eV in the band structure and, total and partial density of
states.
This work was supported by the Ahi Evran University Scientific Research Projects
Coordination Unit Project Number: FEF.E2.16.001
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