Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Date

2020-06-15

Author

Surucu, Gokhan
IŞIK, MEHMET
CANDAN, ABDULLAH
Wang, Xiaotian
Güllü, Hasan Hüseyin

Metadata

Show full item record

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

Item Usage Stats

475
views

0
downloads

Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among alpha, beta and gamma structural phases, gamma-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of gamma-phase XCoBi compounds have been analyzed and the most stable order has been found as paramagnetic nature. The theoretical studies on gamma-phase structures resulted in band gap energies of 0.96, 0.99 and 0.98 eV for TiCoBi, ZrCoBi and HfCoBi semiconducting compounds, respectively. Born-Huang criteria applied on elastic constants of interest compounds has indicated that gamma-phase is also mechanically stable for all studied compounds. In addition, various mechanical, lattice dynamical and thermodynamical parameters of XCoBi compounds have been calculated in the present study.

Subject Keywords

Electrical and Electronic Engineering, Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/56754

Journal

PHYSICA B-CONDENSED MATTER

DOI

https://doi.org/10.1016/j.physb.2020.412146

Collections

Test and Measurement Center In advanced Technologies (MERKEZ LABORATUVARI), Article

Suggestions

OpenMETU
Core

A theoretical study of chemical doping and width effect on zigzag graphene nanoribbons Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-12-01) The energetics and the electronic properties of nitrogen- and boron-doped graphene nanoribbons with zigzag edges have been investigated using density functional theory calculations. For the optimized geometry configurations, vibrational frequency analysis and wavefunction stability tests have been carried out. Different doping site optimizations for a model nanoribbon have been performed and formation energy values of these sites revealed that zigzag edgesite for both of the dopants were the most favorable ...
Investigation of photovoltaic properties of amorphous InSe thin film based Schottky devices Yilmaz, K.; Parlak, Mehmet; Ercelebi, C. (IOP Publishing, 2007-12-01) In this study, device behavior of amorphous InSe thin films was investigated through I-V, C-V and spectral response measurements onto SnO2/p-InSe/metal Schottky diode structures. Various metal contacts such as Ag, Au, Al, In and C were deposited onto amorphous p-InSe films by the thermal evaporation technique. The best rectifying contact was obtained in a SnO2/p-InSe/Ag Schottky structure from I-V measurements, while the Au contact had poor rectification. Other metal contacts (Al, In and C) showed almost oh...
Investigation of localized levels in GaS0.5Se0.5 layered crystals by means of electrical, space-charge limited current and photoconductivity measurements Qasrawi, AF; Hasanlı, Nızamı (Wiley, 2002-11-16) To identify the localized levels in GaS0.5Se0.5 single crystals, the dark electrical conductivity, current-voltage characteristics and photoconductivity measurements were carried out in the temperature range of 250-400 K. Temperature dependence of dark electrical conductivity and the space-charge limited current studies indicate the presence of a single discrete trapping level located at 0.31 eV below the conduction band with a density of about 1.3 x 10(15) cm(-3). The conductivity data above 320 K reveal a...
Molecular-dynamics simulations of surface and bulk properties of Zn, Cd, and ZnCd systems Amirouche, L; Erkoç, Şakir (Wiley, 2004-02-01) Surface and bulk properties of Zn, Cd, and ZnCd systems have been investigated by performing molecular-dynamics simulations using a recently developed empirical many-body potential energy function for these systems, which comprices two- and three-body atomic interactions. Surface reconstruction and multilayer relaxation on clean surfaces, adatom on surface, substitutional atom on surface and bulk materials, and vacancy on surface and bulk materials have been studied extensively. (C) 2004 WILEY-VCH Verlag Gm...
Phonon dispersions and elastic constants of disordered Pd-Ni alloys Kart, SO; Tomak, Mehmet; Cagin, T (Elsevier BV, 2005-01-31) Phonon frequencies of Pd-Ni alloys are calculated by molecular dynamics (MD) simulation. Lattice dynamical properties computed from Sutton-Chen (SC) and quantum Sutton-Chen (Q-SC) potentials as a function of temperature are compared with each other. We present all interatomic force constants up to the 8th nearest-neighbor shell obtained by using the calculated potential. Elastic constants evaluated by two methods are consistent with each other. The transferability of the potential is also tested. The result...

Citation Formats

G. Surucu, M. IŞIK, A. CANDAN, X. Wang, and H. H. Güllü, “Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds,” PHYSICA B-CONDENSED MATTER, pp. 0–0, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56754.