Emergent superconductivity in TaO 3 at high pressures.

Tantalum (Ta) is an interesting transition metal that exhibits superconductivity in its elemental states. Additionally, several Ta chalcogenides (S and Se) have also demonstrated superconducting properties. In this work, we propose the existence of five high-pressure metallic Ta-O compounds ( e.g. , TaO 3 , TaO 2 , TaO, Ta 2 O, and Ta 3 O), composed of polyhedra centered on Ta/O atoms. These compounds exhibit distinct characteristics compared to the well-known semiconducting Ta 2 O 5 . One particularly interesting finding is that TaO 3 shows an estimated superconducting transition temperature ( T c ) of 3.87 K at 200 GPa. This superconductivity is primarily driven by the coupling between the low-frequency phonons derived from Ta and the O 2p and Ta 5d electrons. Remarkably, its dynamically stabilized pressure can be as low as 50 GPa, resulting in an enhanced electron-phonon coupling and a higher T c of up to 9.02 K. When compared to the superconductivity of isomorphic TaX 3 (X = O, S, and Se) compounds, the highest T c in TaO 3 is associated with the highest N E F and phonon vibrational frequency. These characteristics arise from the strong electronegativity and small atomic mass of the O atom. Consequently, our findings offer valuable insights into the intrinsic physical mechanisms of high-pressure behaviors in Ta-O compounds.