Effect of pressure on the electronic structure of hcp Titanium

TL;DR

This study explores how pressure influences the electronic structure and lattice parameters of hcp titanium, revealing changes in conductivity and resistivity up to 30 GPa through computational methods.

Contribution

It provides a detailed analysis of pressure effects on titanium's electronic and structural properties using the Epitaxial Bain Path and density functional theory.

Findings

Lattice parameters agree with experimental data

Pressure affects conductivity and resistivity

Electronic structure changes are significant up to 30 GPa

Abstract

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.