Electronic Structure, Lattice Dynamics, and Superconducting Properties of Mercury-Alkaline Earth Metal Compounds: a First-Principles Study

The electronic structure, lattice dynamics, and superconducting properties of SrHg and BaHg intermetallic compounds are investigated using plane wave pseudo-potential and linear response methods based on density functional theory. The ground state properties such as lattice parameters are in good ag...

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Bibliographic Details
Published in:Journal of superconductivity and novel magnetism 2019-11, Vol.32 (11), p.3425-3430
Main Authors: Pawar, Harsha, Aynyas, Mahendra, Shugani, Mani, Sanyal, Sankar P.
Format: Article
Language:English
Subjects:
ALKALINE EARTH METAL COMPOUNDS
Characterization and Evaluation of Materials
COMPUTERIZED SIMULATION
Condensed Matter Physics
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COUPLING CONSTANTS
DENSITY FUNCTIONAL METHOD
DISPERSIONS
ELECTRON-PHONON COUPLING
ELECTRONIC STRUCTURE
GROUND STATES
INTERMETALLIC COMPOUNDS
LATTICE PARAMETERS
Magnetic Materials
Magnetism
MERCURY COMPOUNDS
Original Paper
Physics
Physics and Astronomy
Strongly Correlated Systems
SUPERCONDUCTIVITY
TRANSITION TEMPERATURE
WAVE PROPAGATION
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Summary:The electronic structure, lattice dynamics, and superconducting properties of SrHg and BaHg intermetallic compounds are investigated using plane wave pseudo-potential and linear response methods based on density functional theory. The ground state properties such as lattice parameters are in good agreement with previously reported results. The positive phonon frequencies reveal the stability of both compounds in B 2 (CsCl-type) structure. The metallic nature of SrHg and BaHg is confirmed by the electronic band structure as well as phonon dispersion curves. The superconducting behavior described in terms of Eliashberg spectral function ( α 2 F ( ω )) and electron-phonon coupling constant ( λ ). The calculated values of superconducting transition temperatures ( T c ) show good agreement with available experimental data.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-019-5124-2