Quantifying the role of the lattice in metal–insulator phase transitions
TLDR
In this article , a formalism was introduced to resolve the question of the physics of the metal-insulator transitions in the rare-earth perovskite nickelates (R NiO 3 ) and Ruddlesden-Popper calcium ruthenates (Ca 2 RuO 4 ) in bulk, heterostructure, and epitaxially strained thin film forms, finding that electron-lattice coupling is key to stabilizing the insulating state in both classes of materials.Abstract:
Abstract Many materials exhibit phase transitions at which both the electronic properties and the crystal structure change. Some authors have argued that the change in electronic order is primary, with the lattice distortion a relatively minor side-effect, and others have argued that the lattice distortions play an essential role in the energetics of the transition. In this paper, we introduce a formalism that resolves this long-standing problem. The methodology works with any electronic structure method that produces solutions of the equation of state determining the electronic order parameter as a function of lattice distortion. We use the formalism to settle the question of the physics of the metal–insulator transitions in the rare-earth perovskite nickelates ( R NiO 3 ) and Ruddlesden–Popper calcium ruthenates (Ca 2 RuO 4 ) in bulk, heterostructure, and epitaxially strained thin film forms, finding that electron-lattice coupling is key to stabilizing the insulating state in both classes of materials. read more
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Uncertainty-aware mixed-variable machine learning for materials design
TL;DR: In this article , a comparative study of the frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables is presented. But the authors focus on the performance of mixed numerical and categorical variables, which is of particular interest in materials design.
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Trigonal symmetry breaking and its electronic effects in the two-dimensional dihalides <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> and trihalides <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
TL;DR: In this paper , the consequences of the approximately trigonal point symmetry of the transition metal site in two-dimensional van der Waals dihalides and trihalides were studied, and a rigorous framework was established to understand, control, and tune the electronic states in low-dimensional correlated halides.
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Hole doping in a negative charge transfer insulator
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TL;DR: In this article , the electronic structure of single-crystalline thin films of Nd 1− x Ca x NiO 3 was investigated by synchrotron based experiments and ab-initio calculations.
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Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking
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TL;DR: In this paper, it is demonstrated that mean-field-like density functional theory (DFT) driven by molecular dynamics temperature evolution can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin-long-range order, and of a metallic paramagnetic (iii) as temperature rises.
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Evidence for Jahn-Teller-driven metal-insulator transition in strained SrCrO3 from first-principles calculations
A. Carta,Claude Ederer +1 more
TL;DR: In this paper , the authors proposed a possible scenario for a strain-induced metal-insulator transition which has been reported recently in thin films of SrCrO 3 , where the emergence of a Jahn-Teller (JT) distortion is disfavored by the large energetic overlap of the d xz / d yz band with the lower lying d xy band.
References
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Interface Physics in Complex Oxide Heterostructures
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