# Ab-initio prediction of the high-pressure phase diagram of BaBiO3

## TL;DR

This study uses first-principles calculations to explore the high-pressure phase diagram of BaBiO3, revealing persistent charge disproportionation and insulating behavior up to 100 GPa.

## Contribution

It provides the first detailed ab-initio analysis of BaBiO3's phase diagram under high pressure, highlighting the robustness of charge disproportionation.

## Key findings

- Charge disproportionation persists up to 100 GPa
- BaBiO3 remains insulating under high pressure
- High-pressure phases predicted by evolutionary algorithms

## Abstract

BaBiO3 is a well-known example of a 3D charge density wavecompound, in which the CDW behavior is induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-ordered insulator, but little is known about its high-pressure behavior. In this work, we study from first-principles the high-pressure phase diagram of BaBiO3 using phonon modes analysis and evolutionary crystal structure prediction. We show that charge disproportionation is very robust in this compound and persists up to 100 GPa. This causes the system to remain insulating up to the highest pressure we studied.