Electron correlation and magnetism at the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">La</mml:mi><mml:mi mathvariant="normal">Al</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">Sr</mml:mi><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>interface: A DFT+

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel; Piefke, Christoph

doi:10.1103/physrevb.90.085125

Cited by 38 publications

(61 citation statements)

References 57 publications

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“…In the latter category, electrons donated by oxygen vacancies near the interface partly contribute to the conduction band and partly to forming localized states orbiting neighboring Ti sites. Correlations are required to produce a magnetic instability [76,30,77] (see also Ref. [70]).…”

Section: Bulk and Interface Superconductivitymentioning

confidence: 99%

Interface superconductivity

Gariglio

Gabay

Mannhart

et al. 2015

Physica C: Superconductivity and its Applications

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Low dimensional superconducting systems have been the subject of numerous studies for many years. In this article, we focus our attention on interfacial superconductivity, a field that has been boosted by the discovery of superconductivity at the interface between the two band insulators LaAlO 3 and SrTiO 3 .We explore the properties of this amazing system that allows the electric field control and on/off switching of superconductivity. We discuss the similarities and differences between bulk doped SrTiO 3 and the interface system and the possible role of the interfacially induced Rashba type spin-orbit. We also, more briefly, discuss interface superconductivity in cuprates, in electrical double layer transistor field effect experiments, and the recent observation of a high T c in a monolayer of FeSe deposited on SrTiO 3 .

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Section: Bulk and Interface Superconductivitymentioning

confidence: 99%

Interface superconductivity

Gariglio

Gabay

Mannhart

et al. 2015

Physica C: Superconductivity and its Applications

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“…However creating an oxygen vacancy (OV) breaks the bond between Ti-3d(e g ) and O-2p. It has been shown [14][15][16][17][18][19][20][21] that as a result also 3d(e g ) spectral weight appears just below the Fermi level ε F of the established metallic state. Investigations based on density functional theory (DFT) identify this e g weight as associated with an 'in-gap' level due to the vacancy-induced crystal-field lowering.…”

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confidence: 99%

Electron dichotomy on theSrTiO3defect surface augmented by many-body effects

et al. 2016

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In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the latter. Materials like the familiar SrTiO3 compound that bridge or even abandon this characterization scheme are highly interesting. Here it is shown by means of combining density functional theory with dynamical-mean field theory that oxygen vacancies on the STO (001) surface give rise to a dichotomy of weakly-correlated t2g low-energy quasiparticles and localized 'in-gap' states of dominant eg character with subtle correlation signature. We furthermore touch base with recent experimental work and study the surface instability towards magnetic order.The SrTiO 3 (STO) compound has long been known for its paraelectric [1], semiconducting [2] and superconducting properties [3]. Renewed interest is fostered by the findings of a conducting two-dimensional electron system (2DES) on the STO surface [4,5], of intricate magnetic response [6], as well as due to its intriguing role as a prominent building block in novel oxide heterostructures ([7, 8], see e.g. [9, 10] reviews). In this respect, several experiments [4,5,[11][12][13] point towards the importance of oxygen vacancies for the plethora of physics emerging from the inconspicuous bulk band insulator.Stoichiometric strontium titanate is rather unsusceptible to electronic correlations due to nominal Ti 4+ (3d 0 ) valence. However, doping transforms STO into a material with potential for salient signatures of correlation effects. Usually the competition between electron localization and itinerancy in materials can be traced back to the interacting many-body system at stoichiometry. In doped STO, in contrast, defects have to build up the general correlated electronic structure from localized states affecting the low-energy quasiparticle (QP) nature beyond a conventional Anderson-model perspective.The orbital character, filling, correlation strength and mobility of the key electronic states in doped STO is of main interest. In principle, electron doping as introduced by oxygen vacancies could fill the empty Ti-3d(t 2g ) states at low energy. However creating an oxygen vacancy (OV) breaks the bond between Ti-3d(e g ) and O-2p. It has been shown [14][15][16][17][18][19][20][21] that as a result also 3d(e g ) spectral weight appears just below the Fermi level ε F of the established metallic state. Investigations based on density functional theory (DFT) identify this e g weight as associated with an 'in-gap' level due to the vacancy-induced crystal-field lowering. Depending on the local structural deformation, Ti charging, vacancy concentration and energy distance to ε F , that spectral feature may also be interpreted as a small polaron. The latter is here defined by the localization of one electron at an isolated Ti site, i.e. forming Ti 3+ , with sizable distortion of the surrounding oxygen octahedron and binding energy ∼ −1eV [22]. Rec...

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“…Already the first DFT+DMFT calculations allowed for a better understanding of the Mott-Hubbard transition in V 2 O 3 , 22) of δ-Pu, 23) the Ce volume collapse, 22) and magnetism in Fe and Ni. 24) More recently, among others, iron pnictides and their fluctuating magnetic moment, [25][26][27] complex oxide heterostructures, [28][29][30][31][32] nanoscopic structures, 33,34) thermoelectricity, [35][36][37] spin-orbit interactions, 38,39) and electronic entanglement 40) have been addressed.…”

Section: Introductionmentioning

confidence: 99%

Towards ab initio Calculations with the Dynamical Vertex Approximation

et al. 2018

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While key effects of the many-body problem-such as Kondo and Mott physics-can be understood in terms of onsite correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO 3 .

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Electron correlation and magnetism at theLaAlO3/SrTiO3interface: A DFT+

Cited by 38 publications

References 57 publications

Interface superconductivity

Interface superconductivity

Electron dichotomy on theSrTiO3defect surface augmented by many-body effects

Towards ab initio Calculations with the Dynamical Vertex Approximation

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