Effect of pressure on the electronic structure of hcp Titanium

Details Effect of pressure on the electronic structure of hcp Titanium Effect of pressure on the electronic structure of hcp Titanium

2011-07-20

arxiv.org/abs/1107.3948v1

Condens. Matter Phys., 2011, vol. 14, No. 2, 23601:1-7

Physics

Condensed Matter

Materials Science

7 pages, 7 figures

Scientific paper

10.5488/CMP.14.23601

The effect of pressure on the hexagonal close-packed structure of titanium is investigated. The lattice parameters of the equilibrium structure were determined in terms of the Gibbs free energy using the Epitaxial Bain Path method. When this process was repeated for several pressures, the effect of pressure on the lattice parameters was revealed. The calculated lattice parameters were in good agreement with the experimental and theoretical results. The effects of pressure on parameters depending on the electronic structure such as conductivity and resistivity in the ground state were also investigated up to 30 GPa using density functional theory.

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