Electronic structure and electron-phonon coupling in TiH$_2$

Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

doi:10.1038/srep28102

Title: Electronic structure and electron-phonon coupling in TiH$$_2$$

Journal Article · Wed Jun 15 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep28102· OSTI ID:1266003

Shanavas, Kavungal Veedu ^[1]; Lindsay, Lucas R. ^[1]; Parker, David S. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiH$$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$$s$$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1266003

Journal Information:: Scientific Reports, Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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