Alexander L. Shluger

Bio: Alexander L. Shluger is an academic researcher from University College London. The author has contributed to research in topics: Density functional theory & Vacancy defect. The author has an hindex of 58, co-authored 402 publications receiving 14857 citations. Previous affiliations of Alexander L. Shluger include University of Latvia & Tokyo Institute of Technology.

Vacancy and interstitial defects in hafnia

Abstract: We have performed plane wave density functional theory calculations of atomic and molecular interstitial defects and oxygen vacancies in monoclinic hafnia $({\mathrm{HfO}}_{2})$ The atomic structures of singly and doubly positively charged oxygen vacancies, and singly and doubly negatively charged interstitial oxygen atoms and molecules are investigated We also consider hafnium vacancies, substitutional zirconium, and an oxygen vacancy paired with substitutional zirconium in hafnia Our results predict that atomic oxygen incorporation is energetically favored over molecular incorporation, and that charged defect species are more stable than neutral species when electrons are available from the hafnia conduction band The calculated positions of defect levels with respect to the bottom of the silicon conduction band demonstrate that interstitial oxygen atoms and molecules and positively charged oxygen vacancies can trap electrons from silicon

Recommended Methods to Study Resistive Switching Devices

Abstract: Resistive switching (RS) is an interesting property shown by some materials systems that, especially during the last decade, has gained a lot of interest for the fabrication of electronic devices, with electronic nonvolatile memories being those that have received the most attention. The presence and quality of the RS phenomenon in a materials system can be studied using different prototype cells, performing different experiments, displaying different figures of merit, and developing different computational analyses. Therefore, the real usefulness and impact of the findings presented in each study for the RS technology will be also different. This manuscript describes the most recommendable methodologies for the fabrication, characterization, and simulation of RS devices, as well as the proper methods to display the data obtained. The idea is to help the scientific community to evaluate the real usefulness and impact of an RS study for the development of RS technology. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Metal oxide resistive memory switching mechanism based on conductive filament properties

Abstract: By combining electrical, physical, and transport/atomistic modeling results, this study identifies critical conductive filament (CF) features controlling TiN/HfO2/TiN resistive memory (RRAM) operations. The leakage current through the dielectric is found to be supported by the oxygen vacancies, which tend to segregate at hafnia grain boundaries. We simulate the evolution of a current path during the forming operation employing the multiphonon trap-assisted tunneling (TAT) electron transport model. The forming process is analyzed within the concept of dielectric breakdown, which exhibits much shorter characteristic times than the electroforming process conventionally employed to describe the formation of the conductive filament. The resulting conductive filament is calculated to produce a non-uniform temperature profile along its length during the reset operation, promoting preferential oxidation of the filament tip. A thin dielectric barrier resulting from the CF tip oxidation is found to control filament resistance in the high resistive state. Field-driven dielectric breakdown of this barrier during the set operation restores the filament to its initial low resistive state. These findings point to the critical importance of controlling the filament cross section during forming to achieve low power RRAM cell switching.

Theories of scanning probe microscopes at the atomic scale

Abstract: Significant progress has been made both in experimentation and in theoretical modeling of scanning probe microscopy. The theoretical models used to analyze and interpret experimental scanning probe microscope (SPM) images and spectroscopic data now provide information not only about the surface, but also the probe tip and physical changes occurring during the scanning process. The aim of this review is to discuss and compare the present status of computational modeling of two of the most popular SPM methods---scanning tunneling microscopy and scanning force microscopy---in conjunction with their applications to studies of surface structure and properties with atomic resolution. In the context of these atomic-scale applications, for the scanning force microscope (SFM), this review focuses primarily on recent noncontact SFM (NC-SFM) results. After a brief introduction to the experimental techniques and the main factors determining image formation, the authors consider the theoretical models developed for the scanning tunneling microscope (STM) and the SFM. Both techniques are treated from the same general perspective of a sharp tip interacting with the surface---the only difference being that the control parameter in the STM is the tunneling current and in the SFM it is the force. The existing methods for calculating STM and SFM images are described and illustrated using numerous examples, primarily from the authors' own simulations, but also from the literature. Theoretical and practical aspects of the techniques applied in STM and SFM modeling are compared. Finally, the authors discuss modeling as it relates to SPM applications in studying surface properties, such as adsorption, point defects, spin manipulation, and phonon excitation.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Structural defects in graphene

Abstract: Graphene is one of the most promising materials in nanotechnology. The electronic and mechanical properties of graphene samples with high perfection of the atomic lattice are outstanding, but structural defects, which may appear during growth or processing, deteriorate the performance of graphene-based devices. However, deviations from perfection can be useful in some applications, as they make it possible to tailor the local properties of graphene and to achieve new functionalities. In this article, the present knowledge about point and line defects in graphene are reviewed. Particular emphasis is put on the unique ability of graphene to reconstruct its lattice around intrinsic defects, leading to interesting effects and potential applications. Extrinsic defects such as foreign atoms which are of equally high importance for designing graphene-based devices with dedicated properties are also discussed.

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Abstract: During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science—promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Metal–Oxide RRAM

Abstract: In this paper, recent progress of binary metal-oxide resistive switching random access memory (RRAM) is reviewed. The physical mechanism, material properties, and electrical characteristics of a variety of binary metal-oxide RRAM are discussed, with a focus on the use of RRAM for nonvolatile memory application. A review of recent development of large-scale RRAM arrays is given. Issues such as uniformity, endurance, retention, multibit operation, and scaling trends are discussed.