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

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

189
views

0
downloads

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

Suggestions

OpenMETU
Core

The electronic and elasticity properties of new half-metallic chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te): an ab initio study ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN (Informa UK Limited, 2019-02-16) The ternary copper-based chalcogenides Cu(3)TMCh(4) (TM = Cr, Fe and Ch = S, Se, Te), which have simple cubic (SC) crystal structure and conform to space group with 215 space number, have been investigated by spin-polarised generalised gradient approximation (GGA) in the framework of density functional theory (DFT). All systems have been considered in ferromagnetic (FM) order. The mechanical and thermal properties and the electronic band structures of these systems have been investigated after the well-opti...
Three-dimensional numerical modelling of temporal and spatial pattern formation in a dc-driven gas discharge-semiconductor system Rafatov, İsmail (IOP Publishing, 2016-12-01) A three-dimensional numerical model is developed and applied to study the temporal and spatial pattern formation in the planar layered system, consisting of a glow discharge layer, coupled to a high ohmic semiconductor layer. The whole system is sandwiched between two planar electrodes, to which a dc voltage is applied.
Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain Dereli, G; Ozdogan, C (American Physical Society (APS), 2003-01-15) A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young's modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-stra...
The electronic band structure of AlN, AlSb, AlAs and their ternary alloys with In Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2006-09-10) The electronic band structure of AlN, AlSb, AlAs and their ternary alloys with In has been investigated by ETB. The ETB method has been formulated for sp(3)d(2) basis and nearest neighbor interactions of the compounds and its energy parameters have been derived from the results of the present first principles calculations carried on AlN, AjSb and AlAs. It has been found that the present ETB energy parameters can produce the band structure of the compounds and their ternary alloys with In successfully.
Numerical evidence of spontaneous division of dissipative solitons in a planar gas discharge-semiconductor system Rafatov, İsmail (AIP Publishing, 2019-09-01) This work deals with the formation of patterns of spatially localized solitary objects in a planar semiconductor gas-discharge system with a high Ohmic electrode. These objects, known as dissipative solitons, are generated in this system in the form of self-organized current filaments, which develop from the homogeneous stationary state by the Turing bifurcation. The numerical model reveals, for the first time, evidence of spontaneous division of the current filaments in this system, similar to that observe...

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.