The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X=Si and Ge) half-Heusler metallics in , and structural phases: an ab initio study

Date

2017-01-01

Author

ERKİŞİ, AYTAÇ
SÜRÜCÜ, GÖKHAN
Ellialtioglu, Recai

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PdCoX (X=Si and Ge) alloys which are XYZ type half-Heusler alloys and also have face centred cubic MgAgAs-type structure which conforms to space group, have been investigated in different atomic arrangements which are called , and phases, using local spin density approximation in the density functional theory as implemented in VASP (Vienna Ab Initio Simulation Package) software. Both of the alloys are considered in ferromagnetic order. After the investigation of stable structural phase for these alloys, their full structural, electronic, magnetic, mechanical, and dynamical properties have been examined in this structural phase. The calculated electronic band structure and the total electronic density of states of our alloys indicated metallic behaviour. The estimated elastic constants show that these are stable and show anisotropic behaviour mechanically in and phases. Also, the calculated phonon dispersion curves show that PdCoX (X=Si and Ge) alloys are stable dynamically in the same structural phases.

Subject Keywords

Condensed Matter Physics

URI

https://hdl.handle.net/11511/66636

Journal

PHILOSOPHICAL MAGAZINE

DOI

https://doi.org/10.1080/14786435.2017.1329595

Collections

Department of Physics, Article

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Citation Formats

A. ERKİŞİ, G. SÜRÜCÜ, and R. Ellialtioglu, “The investigation of electronic, mechanical and lattice dynamical properties of PdCoX (X=Si and Ge) half-Heusler metallics in , and structural phases: an ab initio study,” PHILOSOPHICAL MAGAZINE, pp. 2237–2254, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/66636.