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DTSTART;TZID=Europe/Berlin:20251118T160000
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CREATED:20251114T110811Z
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SUMMARY:TRR 360 Sonderseminar: Computational design of quantum materials using density functional theory and beyond Manish Verma
DESCRIPTION:Computational design of quantum materials using density functional theory and beyond \n\n\n\n \n\n\n\nDr. Manish Verma \n\n\n\n \n\n\n\n\n\n\n\nInstitute for Theoretical Physics and AstrophysicsComputational Quantum MaterialsJulius-Maximilians-Universität Würzburg \n\n\n\n\n\n\n\n \n\n\n\nComputational design of quantum materials using density functional theory (DFT) and many-body techniques-both perturbative and non-perturbative\, has become a powerful tool for exploring key physical phenomena such as strong correlations\, metal-to-insulator transitions (MIT)\, magnetism\, and thermoelectricity etc. In this direction\, designing novel electronic properties in artificial transition metal oxide (TMO) heterostructures\, distinct from their bulk counterparts\, has emerged as a new paradigm enabled by modern layer-by-layer growth techniques and the unique nature of d-electrons. I will start my talk by discussing the mechanisms driving the MIT and magnetism in ultrashort-period superlattices (SL)\, namely (SrVO3)1/(SrTiO3)1(001) [1\, 2] and (LaNiO3)1/(LaAlO3)1(001) [3]\, where confinement and epitaxial strain play fundamental roles. Subsequently\, I will present the MIT in Ca-doped LaMnO3\, which arises from the interplay between strain and chemical doping [4]. TMO-based SL are also known to exhibit high thermoelectric response\, in addition to their environmental friendliness and stability. In this context\, I will discuss the doping-induced robust p-type thermoelectric response in ultrashort-period (SrMnO3)1/(SrTiO3)1(001) SL\, obtained by employing Boltzmann transport theory within constant-relaxation time approach. Next\, I will then present my results on strategies for reducing lattice thermal conductivity in artificial oxide superlattices\, obtained using many-body perturbation theory calculations of phonon-phonon interactions. Transition-metal oxides are further known to display strong correlation effects due to their d-electrons. In this regard\, LiV2O4 stands out as an enigmatic heavy fermion compound lacking localized f-orbital states. I will present DFT combined with dynamical mean-field theory (DFT+DMFT) results that elucidate the origin of heavy-fermion behavior\, supported by angle-resolved photoemission spectroscopy (ARPES) measurements [5]. \n\n\n\n\n\n\n\n[1] M. Verma\, B. Geisler\, and R. Pentcheva\, Phys. Rev. B 100\, 165126 (2019).[2] M. Verma and R. Pentcheva\, Phys. Rev. Research 4\, 033013 (2022).[3] M. Verma and R. Pentcheva\, Phys. Rev. Research 6 (1)\, 013189 (2024).[4] S. S. Hong et al.\, Science 368\, 71 (2020).[5] D. Oh et al.\, Proceedings of the National Academy of Sciences 122 (45)\, e2518213122 (2025). \n\n\n\n\n\n\n\nVenue
URL:https://www.trr360.de/event/trr-360-sonderseminar-computational-design-of-quantum-materials-using-density-functional-theory-and-beyond-manish-verma/
LOCATION:University of Augsburg\, Room S-288
CATEGORIES:Sonderseminar
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