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

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.

References in corpus (13)

• Conventional superconductivity at 203 K at high pressures
• Observation of the Wigner-Huntington Transition to Solid Metallic Hydrogen
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• What superconducts in sulfur hydrides under pressure, and why
• Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
• Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$\_2$ under pressure
• Influence of bonding on superconductivity in high-pressure hydrides
• Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
• Hybridization effects and bond-disproportionation in the bismuth perovskites
• High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
• Superconductivity above 100 K in PH3 at high pressures
• Search for high-Tc conventional superconductivity at megabar pressures in the lithium-sulfur system
• High-pressure phase diagram, structural transitions, and persistent non-metallicity of BaBiO${}_3$: theory and experiment

Cited by in corpus (3)

• High-pressure phase diagram, structural transitions, and persistent non-metallicity of BaBiO${}_3$: theory and experiment
• First-principles study of the charge ordered phase in $\kappa$-D${}_3$(Cat-EDT-TTF/ST)${}_2$: Stability of $\pi$-electron deuterium coupled ordering in hydrogen-bonded molecular conductors
• $\text{Ab-initio}$ study of $\text{A}Bi{O}_3$ ($A$=Ba, Sr, Ca) under high pressure