Prediction of New Ground State Crystal Structure of Ta2O5

TL;DR

This study uses first-principles calculations and evolutionary algorithms to identify a new, more stable triclinic crystal structure of Ta2O5, resolving longstanding uncertainties about its ground state.

Contribution

It introduces a previously unknown stable triclinic phase of Ta2O5, determined through advanced computational methods, enhancing understanding of its crystal structure.

Findings

Identifies a more stable triclinic phase of Ta2O5.

Links the ~3.8 Å d-spacing in XRD patterns to Ta-Ta coordination.

Reveals shared features with metastable phases.

Abstract

Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor which has important technological applications. Despite the enormous efforts from both experimental and theoretical studies, the ground state crystal structure of Ta2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary algorithm, we identify a triclinic phase of Ta2O5, which is energetically much more stable than any phases or structural models reported previously. Characterization of the static and dynamical properties of the new phase reveals the common features shared with previous metastable phases of Ta2O5. In particular, we show that the d-spacing of ~ 3.8 {\AA} found in the X-ray diffraction (XRD) patterns of many previous experimental works, is actually the radius of the second Ta-Ta coordination shell as defined by radial distribution functions.