The high-pressure phase diagram of BaNi$_2$As$_2$: unconventional charge-density-waves and structural phase transitions

TL;DR

This study investigates how pressure influences the structural and electronic phases of BaNi$_2$As$_2$, revealing multiple phase transitions, the disappearance of charge density waves at high pressure, and the formation of Ni zigzag chains affecting its electronic properties.

Contribution

It provides a comprehensive analysis of pressure-induced structural transitions and electronic instabilities in BaNi$_2$As$_2$, combining synchrotron x-ray diffraction and first-principles calculations.

Findings

Pressure induces multiple structural phase transitions in BaNi$_2$As$_2$.

Charge density waves disappear above 10 GPa.

High-pressure phase features Ni zigzag chains and reduced interlayer As-As distance.

Abstract

Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based superconductors, BaFe$_2$As$_2$. The strong dependence of the structural and CDW transitions of BaNi$_2$As$_2$ on isoelectronic substitutions alongside original dynamical lattice effects suggests strong tunability of the electronic phase of the system through structural effects. Here, we present a comprehensive synchrotron x-ray diffraction and first-principles calculation study of the evolution of the crystal structure and lattice instabilities of BaNi$_2$As$_2$ as a function of temperature and hydrostatic pressure (up to 12 GPa). We report a cascade of pressure-induced structural phase transitions and electronic instabilities up to 10 GPa, above which all CDW superstructures disappear. We reveal that the stable high-pressure phase consists of planar Ni zigzag chains, from which the surrounding As atoms have been pushed away. This yields a strong reduction of the interlayer As-As distance (along the original c axis), akin to what is observed in the collapsed tetragonal structure of other pnictides, albeit here with a monoclinic structure. The discovery of polymorphs in the pressure-temperature phase diagram of BaNi$_2$As$_2$ emphasizes the importance of the relative Ni-Ni and Ni-As bond lengths in controlling the electronic ground state of this compound and increases our understanding of viable electronic phases under extreme conditions.