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

2019-02-16
ERKİŞİ, AYTAÇ
SÜRÜCÜ, GÖKHAN
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
160
views
0
downloads
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-optimised structural parameters have been obtained. The spin-polarised electronic band structures of all the systems exhibit half-metallic behaviour with band gaps in minority spin channel from 0.29 eV for Cu3FeTe4 to 1.08 eV for Cu3CrS4, while metallic band structures are observed for majority spins. This agrees with the calculated total magnetic moments which are close to integer values. The calculated negative formation enthalpies indicate the energetic and thermodynamic stability of these compounds. Moreover, the calculated elastic constants verify that these materials are stable mechanically due to satisfying Born stability criteria. The estimated anisotropy shear factors show that Cu3FeS4, Cu3FeSe4 and Cu3CrSe4 systems have nearly isotropic character with 1.004, 0.910, and 0.958 values, respectively, whereas other compounds have relatively low anisotropic behaviour.
Condensed Matter Physics
https://hdl.handle.net/11511/65895
PHILOSOPHICAL MAGAZINE
Department of Physics, Article

Suggestions

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...
Electronic and structural properties of a 4d perovskite: Cubic phase of SrZrO3
Mete, E; Shaltaf, R; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2003-07-15)
First-principles density-functional calculations are performed within the local-density approximation to study the electronic properties of SrZrO3, an insulating 4d perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d perovskite SrTiO3, which is also a d(o) insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states, and charge-density distributions are obtained and a detailed comparison between their band structures is presented. The resu...
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.
Predictions for cryogenic homogeneous two-phase in a choked laval nozzle
Akmandor, IS; Nagashima, T (American Institute of Aeronautics and Astronautics (AIAA), 1999-07-01)
The vapor-liquid, two-phase, inviscid, compressible how in a converging-diverging nozzle is computed by high accuracy total variation diminishing and Newton-Raphson schemes. A homogeneous speed of sound definition based on flow quality and void Fraction is presented, along with some gas dynamic relations. Analytical two phase mass-flow expressions are also derived, and solutions are compared with those obtained from the numerical schemes. The computational results of void-fraction and Mach-number relation o...
The positional effect of dodecagonal holes on C-56 structure
Türker, Burhan Lemi (Elsevier BV, 2004-05-14)
Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
Citation Formats
A. ERKİŞİ and G. SÜRÜCÜ, “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,” PHILOSOPHICAL MAGAZINE, pp. 513–529, 2019, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/65895.
METU IIS - Integrated Information Service open@metu.edu.tr