The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study

Download

index.pdf

Date

2018-12-01

Author

ERKİŞİ, AYTAÇ
SÜRÜCÜ, GÖKHAN

Metadata

Show full item record

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

Item Usage Stats

200
views

63
downloads

Full-Heusler Fe3M (M=Al, Ga, Si and Ge) alloys whose crystal structure is DO3-type disordered structure which conforms to Fm (3) over barm space group, have been investigated by using Local Spin Density Approximation (LSDA) and Generalized Gradient Spin Approximation (GGSA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. After the examination of ground states of our materials in DO3-type structure, their full structural, mechanical properties and electronic band structures have been investigated and made comparison between LSDA and GGSA. The calculated electronic band structures and total electronic density of states (DOS) within both of two approximation show that these alloys have metallic behavior. The calculated elastic constants and estimated mechanical properties depended on these constants indicate that these alloys are stable mechanically and have anisotropic behavior.

Subject Keywords

Full-Heusler, Ab initio calculations, Elastic constant, Electronic band structure

URI

https://hdl.handle.net/11511/65458

Journal

JOURNAL OF POLYTECHNIC-POLITEKNIK DERGISI

DOI

https://doi.org/10.2339/politeknik.385443

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3 KADEROĞLU, ÇAĞIL; SÜRÜCÜ, GÖKHAN; ERKİŞİ, AYTAÇ (2017-10-01) The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band str...
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 ERKİŞİ, AYTAÇ; SÜRÜCÜ, GÖKHAN; Ellialtioglu, Recai (Informa UK Limited, 2017-01-01) 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, the...
First principles study on new half-metallic ferromagnetic ternary zinc-based sulfide and telluride (Zn3VS4 and Zn3VTe4) Erkisi, Aytac; YILDIZ, BUĞRA; DEMİR, KADİR; SÜRÜCÜ, GÖKHAN (IOP Publishing, 2019-07-01) In this resear, we have investigated electronic and magnetic behavior and also some mechanical properties of ternary zinc-based chalcogenides Zn(3)VCh(4) (Ch = S and Te) conform to P (4) over bar 3m space group with 215 space number, which have simple cubic (SC) crystal structure, by spin-polarized Generalized Gradient Approximation (GGA) within Density Functional Theory (DFT). To make extensive study within ab initio methods, after the optimization process to get optimal structural parameters in most suita...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111) Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14) Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...
The investigation of quantum efficiency constituents of InAs/AlSb/GaSb based N structure type-II SL photodetectors with InAlAs interface KILIÇ, ALİ YAVUZ; TANSEL, TUNAY; HOŞTUT, MUSTAFA; ELAGÖZ, SEZAİ; ERGÜN, YÜKSEL (IOP Publishing, 2018-09-01) We report on the optical properties of InAs/AlSb/GaSb based Type-II superlattice N-structure with p on n configuration. The detector structure is designed to operate in the mid wavelength infrared range with 50% cut-off wavelength of 4.88 mu m at 79 K. Electronic properties of N-structure such as heavy hole-light hole splitting energies are optimized by a first principles approach taking into account InAlAs interface bonding between InAs/AlSb layers. A responsivity of 1.13 A/Wat 3.2 mu m was measured under ...

Citation Formats

A. ERKİŞİ and G. SÜRÜCÜ, “The Investigation DO3-type Fe3M (M=Al, Ga, Si and Ge) Full-Heusler Alloys Within First Principles Study,” JOURNAL OF POLYTECHNIC-POLITEKNIK DERGISI, pp. 927–936, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/65458.