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Impact of magnetic and antisite disorder on the vibrational densities of states in Ni2MnSn Heusler alloys


MIROSHKINA Olga N. EGGERT Benedikt LILL Johanna BECKMANN Benedikt KOCH David HU Michael Y. LOJEWSKI Tobias RAULS Simon SCHEIBEL Franziska TAUBEL Andreas ŠOB Mojmír OLLEFS Katharina GUTFLEISCH Oliver WENDE Heiko GRUNER Markus E. FRIAK Martin

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Physical Review B
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Klíčová slova Lattice dynamics; Magnetic order; Structural properties; Heusler alloy; Density functional theory; Inelastic X-ray scattering; Mössbauer spectroscopy
Popis We have performed a combined experimental and theoretical investigation of the vibrational properties of Ni2MnSn Heusler alloys. Sn-partial vibrational density of states (VDOS) of Sn119 was measured by nuclear resonant inelastic x-ray scattering at temperatures of 15 and 300 K, while magnetism and local environment of Sn was resolved by Sn119 Mössbauer spectroscopy. Using density functional theory, we associate the peaks in the VDOS with particular features in the element-resolved phonon dispersion of L21 ordered Ni2MnSn. The good agreement between theory and experiment in the low-energy region provides the evidence that the inversion of optical modes at ? involving the displacement of Ni and the heavier main group element atoms, which was predicted previously for other Ni-Mn-based Heusler compounds, is also a characteristic property of Ni2MnSn. Introducing different types of magnetic and antisite disorder in our calculations results in a distinctive redistribution and broadening of the Sn-VDOS, suggesting that considering partial disorder further improves the agreement with the experiment in particular at the highest phonon energies.
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