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dc.contributor.authorAcharya S.-
dc.contributor.authorDey D.-
dc.contributor.authorMaitra, Tulika-
dc.contributor.authorTaraphder A.-
dc.identifier.citationJournal of Physics Communications (2018), 2(7): --
dc.description.abstractThe iso-electronic series, Ca2−x SrxRuO4, is studied within the GGA (and spin-orbit coupled GGA) plus DMFT formalism using the hybridization expansion of continuous time Quantum Monte Carlo (CT-QMC) impurity solver. GGA+DMFT, along with CT-QMC impurity solver we used, provides insights into the retarded electronic correlations at finite temperatures. We use GGA+U and energy considerations at T=0 for complementary understanding of the ground state structural and electronic properties. While the dynamical correlations make Sr2RuO4 a Hund’s metal, they drive Ca2 RuO4 to a Mott insulating ground state. We study the single-particle and two-particle responses at three different points (x=2.0, 0.5, 0.0) to understand the anomalous cross-over from Hund’s metal (x=2.0) to a Mott insulator (x = 0) and observe that a structural distortion is likely to be responsible. Further, dynamical correlations reveal that the band-width (W) of the Hund’s metal is larger than its effective local Hubbard U, and a finite Hund’s coupling JH helps it remain in a bad metallic and nearly spin-frozen state over a large temperature range. Ca2RuO4, though, is driven to the proximity of a Mott transition by the narrowing of band width (U/W>1.5). We show that there is a critical end point of second-order structural transition at x=0.5, where spin fluctuations become critical and follow the scaling of local quantum criticality. We argue that this critical end point of quasi-3D nature is associated with an effective dimensional cross-over from the quasi-2D structures of x=2.0 and x=0.0 end-members. Finally we draw an electronic and magnetic phase diagram in T-x plane with these novel inputs, with a fan like region starting from the quantum critical end point at x=0.5. © 2018 The Author(s).-
dc.publisherInstitute of Physics Publishing-
dc.relation.ispartofJournal of Physics Communications-
dc.subjectDimensional crossover-
dc.subjectElectronic structure-
dc.subjectQuantum critical scaling-
dc.titleQuantum criticality associated with dimensional crossover in the iso-electronic series Ca2−xSrxRuO4-
dc.affiliationAcharya, S., Department of Physics, King’s College London, London, WC2R 2LS, United Kingdom, Department of Physics, Indian Institute of Technology,Kharagpur, Kharagpur, 721302, India-
dc.affiliationDey, D., Department of Physics, Indian Institute of Technology,Kharagpur, Kharagpur, 721302, India-
dc.affiliationMaitra, T., Department of Physics, Indian Institute of Technology, Roorkee, Roorkee, 247667, India-
dc.affiliationTaraphder, A., Department of Physics, Indian Institute of Technology,Kharagpur, Kharagpur, 721302, India, Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India-
dc.description.fundingSA would like to acknowledge useful discussions on the first-principles calculations with Monodeep Chakraborty. SA acknowledges discussions with Alex Hewson, J Annett, M S Laad, C Weber and Debraj Choudhury and thanks Arjun Mukerji for help in preparing a diagram. SA acknowledges Simons Many-Electron Collaboration, EPSRC (grants EP/M011631/1), UGC (India) and DD acknowledges DST-Inspire (India) for research fellowships. AT acknowledges research funding from CSIR (India) through the grant number: 03(1373)/16/EMR-II.-
dc.description.correspondingauthorAcharya, S.; Department of Physics, King’s College LondonUnited Kingdom; email:
Appears in Collections:Journal Publications [PH]

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