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We propose the concept of hybridization-switching induced Mott transition which is relevant to a broad class of ABO$_3$ perovskite materials including BiNiO$_3$ and PbCrO$_3$ which feature extended $6s$ orbitals on the A-site cation (Bi or Pb), and A-O covalency induced ligand holes. Using {it ab initio} electronic structure and slave rotor theory calculations, we show that such systems exhibit a breathing phonon driven A-site to oxygen hybridization-wave instability which conspires with strong correlations on the B-site transition metal ion (Ni or Cr) to induce a Mott insulator. These Mott insulators with active A-site orbitals are shown to undergo a pressure induced insulator to metal transition accompanied by a colossal volume collapse due to ligand hybridization switching.
Tailoring transport properties of strongly correlated electron systems in a controlled fashion counts among the dreams of materials scientists. In copper oxides, varying the carrier concentration is a tool to obtain high-temperature superconducting p
While defects such as oxygen vacancies in correlated materials can modify their electronic properties dramatically, understanding the microscopic origin of electronic correlations in materials with defects has been elusive. Lanthanum nickelate with o
We present the observation of an isostructural Mott insulator-metal transition in van-der-Waals honeycomb antiferromagnet V$_{0.9}$PS$_3$ through high-pressure x-ray diffraction and transport measurements. The MPX$_3$ family of magnetic van-der-Waals
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many thousands
High-temperature thermopower is interpreted as entropy that a carrier carries. Owing to spin and orbital degrees of freedom, a transition metal perovskite exhibits large thermopower at high temperatures. In this paper, we revisit the high-temperature