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Since recently, some interests appeared in TiO as a thin film coatingmaterial due to its promising physical properties. Moreover, because of theexistence of intrinsic vacancies, TiO demonstrates memristive properties. Touse these compounds in active region for memristive switching, theinvestigation of the dynamical stability of these compounds is of importance.Therefore, the structural, electronic, and dynamical properties of TiO in twodifferent phases, namely cubic and monoclinic structures along with vacancies,are debated from the framework of density functional theory. The structuralcalculations show that the vacancies have quite an impact on the bulk modulusof these compounds. The electronic band structure remarks that these structuresare metallic. In addition, there is an energy gap between O-2p and Ti-3d statesin these compounds below the Fermi level that can be altered via vacancyconcentration. The phonon calculations reveal that monoclinic structure isdynamically stable whereas the cubic phase is unstable at room temperature.Considering ~12.5% of both Ti and O vacancy concentration, eliminate theimaginary modes for the cubic structure. Moreover, the vacancy-free cubicstructure can be stable above ~ 10 GPa applied pressure, which is consistentwith the experiment. Additionally, phonon dispersion curves of TiOx compoundssuggest that these materials are not favorable for thermal conductivity. Thepressure phase transition results indicate the transition from monoclinic tovacant cubic TiO at ~8 GPa, whereas the monoclinic to vacancy-free cubic TiOtransition occurs at ~ 44 GPa, which are in a good agreement with the recentreports. Therefore, it can be concluded that engineering of the vacancy sitesand their concentration in TiO phases can play an important role in applyingthem in technological applications.

Influence of vacancies on phonons and pressure phase transitions in TiO: a DFT study