Abstract
A pressure-composition phase diagram of Ti-Se system has been established after a comprehensive computational study at high pressure. As the pressure increases to 72 GPa, a new A15 Ti3Se structure is predicted and it can be stabilized dynamically at zero pressure. We further investigate the electronic and superconducting properties of A15 Ti3Se. Due to the significant contribution of transition metal d electrons at the Fermi level, the phonon properties of the Ti-lattice considerably enter into the calculation of electron-phonon interactions. The calculated robust superconducting critical temperature Tc (μ∗= 0.10-0.15) is 26-21.34 K under 80 GPa. Our results may provide theoretical guidance for the discovery of other titanides at high pressure, facilitating the exploration of A15 superconductors in the form of A3B.
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