Pressure induced structural transitions and metallization in Ag2Te

TL;DR

This study investigates how high pressure induces structural transitions and metallization in Ag2Te, revealing phase changes and electronic property evolution through experiments and calculations.

Contribution

It combines high-pressure experiments with first-principles calculations to elucidate structural and electronic transitions in Ag2Te under pressure, including phase identification and band structure analysis.

Findings

Four phases of Ag2Te identified up to 42.6 GPa.

Pressure induces a transition from insulating to metallic phases.

Topologically non-trivial semi-metallic phase observed under pressure.

Abstract

High pressure in-situ synchrotron X-ray diffraction experiments were performed on Ag2Te up to 42.6 GPa at room temperature and four phases were identified. Phase I ({\beta}-Ag2Te) transformed into phase II at 2.4 GPa, and phase III and phase IV emerged at 2.8 GPa and 12.8 GPa respectively. Combined with first-principles calculations, we solved the phase II and phase III crystal structures, and determined the compressional behavior of phase III. Electronic band structure calculations show that the insulating phase I with a narrow band gap first transforms into semi metallic phase II with the perseverance of topologically non trivial nature, and then to bulk metallic phase III. Density of States (DOS) calculations indicate the contrasting transport behavior for Ag2-{\delta}Te and Ag2+{\delta}Te under compression. Our results highlight pressure's dramatic role in tuning Ag2Te's electronic band structure, and its novel electrical and magneto transport behaviors.