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With the development of electronic structure theory, a new class of materials- quantum ones has been recognized by the community. Traditionally, it has beenbelieved that the properties of such compounds cannot be described within theframework of modern density functional theory, and indeed, more advancedpost-mean-field theory methods are needed. Motivated by this, herein, wedevelop a fundamental understanding of such complex materials using the exampleof paramagnetic YNiO3, which is experimentally known to exhibitmetal-to-insulator phase transition. We show that this material has atemperature-dependent distribution of local structural and spin motifs. Thus,while at low temperatures, YNiO3 has distinct structural disproportionationwith the formation of large and small octahedra, as the temperature increases,this disproportionation is suppressed. We also explain the paramagneticmonoclinic to paramagnetic orthorhombic phase transition within the double-wellto single-well energy profile, predicting the variation of the correspondingenergy profile as a function of octahedral size distribution. In this way, wedemonstrate a fundamental understanding of structural phase transitions inquantum materials, giving insight into how it can be used for differentapplications and what minimum level of theory is needed to describe such typesof complex materials correctly.

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials