Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO<sub>3</sub>: the role of disproportionation

Wlazło, Mateusz; Malyi, Oleksandr I.

doi:10.1039/d2cp05618f

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d2cp05618f

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Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO₃: the role of disproportionation

Mateusz Wlazło¹,

Oleksandr I. Malyi²

Abstract: The dependence of electronic properties of quantum materials on external knobs (e.g., pressure and temperature) is one of the fundamentals of neuromorphic computing, sensors, etc. Until recently, it has been...

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2024

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Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Joshi,

Wlazło,

Gopidi

et al. 2024

Journal of Applied Physics

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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 been believed that the properties of such compounds cannot be described within the framework of modern density functional theory, and indeed, more advanced post-mean-field theory methods are needed. Motivated by this, herein, we develop a fundamental understanding of such complex materials using the example of paramagnetic YNiO3, which is experimentally known to exhibit metal-to-insulator phase transition. We show that this material has a temperature-dependent distribution of local motifs. Thus, while at low temperatures, YNiO3 has distinct structural disproportionation with the formation of large and small octahedra, as the temperature increases, this disproportionation is suppressed. We also explain the paramagnetic monoclinic to paramagnetic orthorhombic phase transition within the double-well to single-well energy profile, predicting the variation in the corresponding energy profile as a function of octahedral size distribution. In this way, we demonstrate a fundamental understanding of structural phase transitions in quantum materials, giving insights into how they can be used for different applications and what minimum level of theory is needed to describe such types of complex materials at finite temperatures.

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Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Joshi,

Wlazło,

Gopidi

et al. 2024

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

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Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO₃: the role of disproportionation

Abstract: The dependence of electronic properties of quantum materials on external knobs (e.g., pressure and temperature) is one of the fundamentals of neuromorphic computing, sensors, etc. Until recently, it has been...

Cited by 1 publication

References 66 publications

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

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Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO3: the role of disproportionation

Abstract: The dependence of electronic properties of quantum materials on external knobs (e.g., pressure and temperature) is one of the fundamentals of neuromorphic computing, sensors, etc. Until recently, it has been...

Cited by 1 publication

References 66 publications

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials

Contact Info

Product

Resources

About

Effect of pressure on the electronic structure of antiferromagnetic and paramagnetic YNiO₃: the role of disproportionation