Symmetry and Calculations of Nanotubes and Nanowires Based on Rutile and Perovskite Structures

Ėvarestov, R. A.; Bandura, Andrei V.

doi:10.1142/9789814460187_0003

Cited by 3 publications

(3 citation statements)

References 15 publications

(22 reference statements)

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“…These problems have been taken care of in the modern hybrid DFT calculations such as LDA + U, GW, etc, but which method is most reliable for the rest of the band structure is an open question. For a more extensive discussion see, for example, Evarestov [139].…”

Section: Electronic Structurementioning

confidence: 99%

Physics of SrTiO₃-based heterostructures and nanostructures: a review

et al. 2018

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1 Overview 1 1.1 Introduction 1 1.1.1 Oxide growth techniques are rooted in search for high-Tc superconductors 2 1.1.2 First reports of interface conductivity 2 1.2 2D physics 2 1.3 Emergent properties of oxide heterostructures and nanostructures 3 1.4 Outline 3 2 Relevant properties of SrTiO3 3 2.1 Structural properties and transitions 3 2.2 Ferroelectricity, Paraelectricity and Quantum Paraelectricity 4 2.3 Electronic structure 5 2.4 Defects 6 2.4.1 Oxygen vacancies 6 2.4.2 Terraces 7 2.5 Superconductivity 7 3 SrTiO3-based heterostructures and nanostructures 8 3.1 Varieties of heterostructures 8 3.1.1 SrTiO3 only 9 3.1.2 LaAlO3/SrTiO3 9 3.1.3 Other heterostructures formed with SrTiO3 10 3.2 Thin-film growth 10 3.2.1 Substrates 10 3.2.2 SrTiO3 surface treatment 11 3.2.3 Pulsed Laser Deposition 11 3.2.4 Atomic Layer Deposition 13 3.2.5 Molecular Beam Epitaxy 14 3.2.6 Sputtering 15 3.3 Device Fabrication 15 3.3.1 "Conventional" photolithography - Thickness Modulation, hard masks, etc. 15 3.3.2 Ion beam irradiation 16 3.3.3 Conductive-AFM lithography 16 4 Properties and phase diagram of LaAlO3/SrTiO3 16 4.1 Insulating state 16 4.2 Conducting state 17 4.2.1 Confinement thickness (the depth profile of the 2DEG) 17 4.3 Metal-insulator transition and critical thickness 18 4.3.1 Polar catastrophe ( electronic reconstruction) 18 4.3.2 Oxygen Vacancies 19 4.3.3 Interdiffusion 20 4.3.4 Polar Interdiffusion + oxygen vacancies + antisite pairs 20 4.3.5 Role of surface adsorbates 21 4.3.6 Hidden FE like distortion - Strain induced instability 21 4.4 Structural properties and transitions 21 4.5 Electronic band structure 22 4.5.1 Theory 22 4.5.2 Experiment 23 4.5.3 Lifshitz transition 24 4.6 Defects, doping, and compensation 25 4.7 Magnetism 25 4.7.1 Experimental evidence 25 4.7.2 Two types of magnetism 27 4.7.3 Ferromagnetism 27 4.7.4 Metamagnetism 28 4.8 Superconductivity 28 4.9 Optical properties 29 4.9.1 Photoluminesce experiments 29 4.9.2 Second Harmonic Generation 29 4.10 Coexistence of superconductivity and magnetism 30 4.11 Magnetic and conducting phases 30 5 Quantum transport in LaAlO3/SrTiO3 heterostructures and microstructures 31 5.1 2D transport 31 5.2 Inhomogeneous Transport 31 5.3 Anisotropic Magnetoresistance 32 5.4 Spin-orbit coupling 32 5.5 Anomalous Hall Effect 34 5.6 Shubnikov-de Haas (SdH) Oscillation 35 5.7 Quantum Hall Effect 37 5.8 Spintronic Effects 38 6 Quantum transport in LaAlO3/SrTiO3 nanostructures 39 6.1 Quasi-1D Superconductivity 39 6.2 Universal conductance fluctuations 40 6.3 Dissipationless Electronic Waveguides 40 6.4 Superconducting Quantum Interference Devices (SQUID) 41 6.5 Electron pairing without superconductivity 41 6.6 Tun...

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Section: Electronic Structurementioning

confidence: 99%

Physics of SrTiO₃-based heterostructures and nanostructures: a review

et al. 2018

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“…It is well established that the symmetry properties of nanotubes (NTs) and related nano-structures are described using line groups [14,[20][21][22]]. As a specific example of application of group theoretical approach developed in the present work, we will consider spin splitting in cobalt oxide NTs and will analyze it using the appropriate magnetic line groups.…”

Section: Introductionmentioning

confidence: 99%

Spin splitting in monoperiodic systems described by magnetic line groups

Егоров¹,

Литвин²,

Bandura³

et al. 2022

J. Phys.: Condens. Matter

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In this paper we report the classiﬁcation of all the 81 magnetic line group families into seven spin splitting prototypes, in analogy to the similar classiﬁcation previously reported for the 1651 magnetic space groups, 528 magnetic layer groups, and 394 magnetic rod groups. According to this classiﬁcation, electrically induced (Pekar-Rashba) spin splitting is possible in the antiferromagnetic (AFM) structures described by magnetic line groups of type I (no anti-unitary operations) and III, both in the presence and in the absence of the space inversion operation. As a speciﬁc example, a group theoretical analysis of spin splitting in CoO (8,8) nanotube is carried out and its predictions are conﬁrmed by ab initio Density Functional Theory calculations.

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“…A basis set in computational chemistry is a set of functions which are linear combinations with atomic orbitals used to create the molecular orbitals 55 . The common basis functions in quantum chemistry consists of two types namely Slater-type orbitals (STO) and Gaussian type orbitals (GTO) 56 .…”

Section: Basis Setsmentioning

confidence: 99%

DFT And DFTB Investigations On ?Mangostin Dye Adsorbed On Titanium Dioxide Electrode In DSSCs Application

Kaewsud

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Conformations of ?mangostin dye (1,3,6Trihydroxy7methoxy2,8bis(3methyl2buten1yl)9Hxanthen9one) were studied and three conformers were found as three co-existing species in various media (in vacuo, acetonitrile and water). Geometries, electronic structures and UVVis spectra of all conformers in various media have been obtained using density functional theory (DFT) and timedependent DFT (TDDFT) methods. The conformers of ?mangostin dye were inspected as photosensitizers for application in dye sensitized solar cells (DSSCs) and their lightharvesting efficiencies (LHEs) within the range of 0.67570.7556 eV (in vacuo), 0.82860.8466 eV (in acetonitrile) and 0.82880.8465 eV (in water) were obtained. The open circuit voltage (VOC) of three conformers within the range of 2.07 to 2.14 eV (in vacuo) and 1.96 to 1.97 eV (in solvents) which may be acceptable for DSSCs were found.

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Symmetry and Calculations of Nanotubes and Nanowires Based on Rutile and Perovskite Structures

Cited by 3 publications

References 15 publications

Physics of SrTiO₃-based heterostructures and nanostructures: a review

Physics of SrTiO₃-based heterostructures and nanostructures: a review

Spin splitting in monoperiodic systems described by magnetic line groups

DFT And DFTB Investigations On ?Mangostin Dye Adsorbed On Titanium Dioxide Electrode In DSSCs Application

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Symmetry and Calculations of Nanotubes and Nanowires Based on Rutile and Perovskite Structures

Cited by 3 publications

References 15 publications

Physics of SrTiO3-based heterostructures and nanostructures: a review

Physics of SrTiO3-based heterostructures and nanostructures: a review

Spin splitting in monoperiodic systems described by magnetic line groups

DFT And DFTB Investigations On ?Mangostin Dye Adsorbed On Titanium Dioxide Electrode In DSSCs Application

Contact Info

Product

Resources

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Physics of SrTiO₃-based heterostructures and nanostructures: a review

Physics of SrTiO₃-based heterostructures and nanostructures: a review

DFT And DFTB Investigations On ?Mangostin Dye Adsorbed On Titanium Dioxide Electrode In DSSCs Application