Electronic structural, lattice dynamics and superconducting properties of tife intermetallic compound: A first-principles study

The electronic structure, lattice dynamics and superconducting properties of TiFe intermetallic compound are investigated using plane-wave pseudo potential and linear response method based on density functional theory. The ground state properties such as lattice parameter is in good agreement with p...

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Bibliographic Details
Main Authors: Pawar, Harsha, Shugani, Mani, Aynyas, Mahendra, Sanyal, Sankar P.
Format: Conference Proceeding
Language:English
Subjects:
Accuracy
Density functional theory
Dispersion curve analysis
Dynamic structural analysis
Electronic structure
First principles
Intermetallic compounds
Iron compounds
Phonons
Properties (attributes)
Superconductivity
Titanium compounds
Transition temperature
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Summary:The electronic structure, lattice dynamics and superconducting properties of TiFe intermetallic compound are investigated using plane-wave pseudo potential and linear response method based on density functional theory. The ground state properties such as lattice parameter is in good agreement with previously reported results. The positive phonon frequencies reveal the stability of TiFe compound in B2 (CsCl-type) structure. The metallic nature of TiFe confirmed by the electronic band structure as well as phonon dispersion curves. The superconducting behavior is described in terms of Eliashberg spectral function (α2F(ω)) and electron phonon coupling constant (λ). The calculated value of superconducting transition temperature (Tc) is 1.15 K which shows good agreement with available experimental data.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.5113175