Stefan Cel Mare University, Romania

报告摘要：

Correlated materials, characterized by strong Coulomb interactions among electrons, exhibit intriguing properties like metal-insulator transitions, ferroelectricity with magnetic order, and charge/orbital ordering, which are crucial for developing electronic devices. The theoretical modeling of these phenomena is challenging due to the significant role of electronic correlations, which are difficult to capture accurately. Recent advancements, particularly in Density Functional Theory (DFT) combined with Embedded Dynamical Mean Field Theory (eDMFT), have successfully addressed these challenges, enabling quantitative predictions of bulk properties, including crystal and magnetic structures, spectral functions, and more. This approach has been validated by accurately modeling the structural and electronic behavior of complex materials such as NdNiO₃, Mn₂Mo₃O₈, and LaNiO₂, among others, at finite temperatures. The DFT+eDMFT method not only captures temperature-dependent electronic and structural properties but also predicts novel electronic states with site or orbital selectivity that are inaccessible by other ab-initio methods. In this presentation, I will review key theoretical and experimental findings, demonstrating how the synergy between experiments and the predictive capabilities of DFT+eDMFT can guide and interpret experimental outcomes, offering new insights into correlated materials. Additionally, I will propose a redefined concept of "charge disproportionation/order" as the emergence of unique, selective states of matter. 

报告人简介：

Dr. Gheorghe Lucian Pascut completed his undergraduate studies in physics at Babeș-Bolyai University in Romania and pursued advanced studies at Joseph Fourier University in France, focusing on experimental techniques for magnetic materials. He earned his PhD from the University of Bristol in the UK, where he researched quantum magnetism using neutron and X-ray scattering. During his doctoral studies, he also spent time as a visiting scholar at Oxford, exploring charge-ordered states, crystal field theory, spin wave theory, and density functional theory (DFT). After completing his PhD, he worked at Rutherford Laboratory, employing scattering techniques to investigate the microscopic properties of materials.

Dr. Pascut then joined Rutgers University in the USA, initially focusing on experimental physics before transitioning to theoretical work, including DFT and dynamical mean-field theory (DMFT). Over nearly eight years at Rutgers, he applied these techniques to understand real materials at finite temperatures. Since 2019, he has returned to his home country, primarily engaging in theoretical research while guiding and participating in scattering experiments. His research interests lie at the intersection of experimental and theoretical physics, aiming to solve open questions related to the microscopic properties of materials. Dr. Pascut’s extensive experimental background enables him to collaborate effectively with experimentalists, and he continues to be actively involved in scattering experiments.

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