Research

Supported by:   TEL AVIV UNIVERSITY   |   ISRAEL SCIENCE FOUNDATION

We do research at the intersection between materials science, physics, and chemistry. Our field of research is the atomistic simulation of materials, where we make extensive use of computers to learn about the properties of materials starting from different models for the interaction between the atoms in those materials.

Currently, our group is most active in three lines of research:

  • Understanding the role of epitaxial strain in the properties of thin films. Many of the materials in use for technological applications are synthesized in film form. The substrate where the films are deposited exerts a strain that can be used to taylor the structural, electrical, magnetic, and optical properties of the film. We investigate how in materials that range from perovskite oxides, to chalcogenides, to transition-metal silicides.

  • Designing new magnetoelectric multiferroic materials. Magnetoelectric multiferroics are materials where magnetic and electrical ordering coexist. This rare property lends itself to potential applications where an electric field can be used to switch the magnetization of a material, for example. In our group we design new materials and computationally test them to learn about their properties, with the goal of finding a room-temperature multiferroic with significant coupling between electrical and magnetic order parameters.

  • Simulating materials in collaboration with experimentalists. Being part of the new Department of Materials Science and Engineering of Tel Aviv University affords us the opportunity to collaborate with our experimental colleagues in the research of materials for state-of-the-art applications. Our collaborations have led us to simulate metallic alloys for corrosion applications, particles that act in similar ways as molecular motors, and materials for clean energy.

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Teaching

We teach three courses at Tel Aviv University:

Physics of Materials

In this course we learn how the electronic, magnetic, thermal, and optical properties of materials emerge from the interactions between nuclei, electrons, and photons.

The book "The Nature of Solids" by Holden is an excellent introduction to the basic physics of materials. We complement this with the more advance mathematical treatments that can be found in most introductory solid-state physics books.

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Introduction to Computational Materials Science

In this course we introduce some of the basic techniques used in materials modelling and simulation, from the atomic level to the mesoscopic level.

We follow the textbook "Introduction to Computational Materials Science" by LeSar, with emphasis on the MATLAB exercises in the book that serve as a hands-on experience with computational materials science.

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Atomistic Simulation of Materials

In this graduate course we learn to model materials from the assumption that they are made of atoms that interact according to the basics laws of physics.

We write a hard spheres model Fortran program to investigate phase transitions. We also implement a quantum-mechanical model to learn about carbon materials. Finally, we introduce Siesta, a free state-of-the-art materials simulation code.

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Open Positions

If you have a background in physics, chemistry, or engineering, and you see computers as a helpful tool to solve problems related to materials science, we would like to hear from you. At the moment, you can join the group in two different ways:

  • PhD Fellowship: If you have been admitted to the PhD program of Tel Aviv University, you are eligible for a fellowship in our group that will cover the expenses of four years of your PhD studies. Please, send us your CV and your inquiries.

  • MSc Fellowship: If you have been admitted to the MSc program of Tel Aviv University, you are eligible for a fellowship in our group that will cover the expenses of two years of your MSc studies. Please, send us your CV and your inquiries.

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People

Oswaldo Diéguez
Head of the Group

Senior Lecturer
Wolfson 122
dieguez☉tau.ac.il

Akhilesh Patel

Postdoctoral Fellow
Wolfson 119A

Avi Auslender

PhD Student
Wolfson 127

Ronen Kruchinin

MSc Student
(external)

Publications

Submitted

  1. Flexoelectricity at ferroelectric domain walls: Predicting atomic structures via first-principles macroscopic theory
    O. Diéguez and M. Stengel
    submitted (February 2022)

  2. Unidirectional Rotation of Chiral-Molecular-Jet Motors on Water Surface
    I. Carmeli, C.M. Bounioux, P. Mickel, M.B. Richardson, Y. Templeman, J.M.P. Scofield, G.G. Qiao, B.A. Rosen, Y. Yusupov, L. Meshi, N.H. Voelcker, O. Diéguez, T. Miloh, P. Král, H. Cohen, and S.E. Richter
    submitted (September 2021)

  3. Ferroelectricity in a layered oxide down to one nanometer
    Q. Yang, J. Hu, Y.-W. Fang, Y. Jia, R. Yang, S. Deng, Y. Lu, O. Diéguez, L. Fan, J. Chen, J. Tian, and L. Zhang,
    submitted (September 2021)

2021

  1. Two Types of Charge Ordering in Bismuth Nickelate
    N. Cohen and O. Diéguez,
    PHYSICAL REVIEW B 104, 064111 (2021)

  2. Mean inner potential of graphite measured by electron holography: Probing charge distribution and orbital diamagnetic susceptibility
    A. Auslender, G. Levi, V. Ezersky, S. Gorfman, O. Diéguez, and A. Kohn,
    CARBON 179, 288 (2021)

2020

  1. Supertetragonal Phases of Perovskite Oxides: Insights from Electronic Structure Calculations
    N. Cohen and O. Diéguez,
    ISRAEL JOURNAL OF CHEMISTRY 60 (2020)

2019

  1. Tomographic layer-by-layer analysis of epitaxial iron-silicide nanostructures by DFT-assisted STS
    M. Dascalu, O. Diéguez, L.D. Geng, R. Pati, Y.M. Jin, and I. Goldfarb,
    APPLIED SURFACE SCIENCE 496, 143583 (2019)

  2. Interface Effects on Epilayer Surface Density of States by Scanning Tunneling Spectroscopy and Density Functional Theory
    M. Dascalu, R. Levi, F. Cesura, O. Diéguez, and I. Goldfarb
    ADVANCED THEORY AND SIMULATIONS 1900140 (2019)

  3. A Computational Study of Gadolinium-Doped Ceria: Relationship between Atomic Arrangement and Electrostriction
    M. Asher and O. Diéguez
    APL MATERIALS 7, 041109 (2019)

  4. Controlling the Supermagnetic Response of Tetragonal α-FeSi2 Nanoislands
    M. Dascalu, F. Cesura, G. Levi, O. Diéguez, A. Kohn, I. Goldfarb
    APPLIED SURFACE SCIENCE 476, 189 (2019)

  5. Measuring the mean inner potential of Al2O3 sapphire using off-axis electron holography
    A. Auslender, M. Halabi, G. Levi, O. Diéguez, and A. Kohn
    ULTRAMICROSCOPY 198, 18 (2019)

2018

  1. Polymorphism in Bi-based perovskite oxides: a first-principles study
    A. Singh, V.N. Singh, E. Canadell, J. Íñiguez, and O. Diéguez
    PHYSICAL REVIEW MATERIALS 2, 104417 (2018)

  2. Giant Polarization in Super-Tetragonal Thin Films through Interphase Strain
    L. Zhang, J. Chen, L. Fan, O. Diéguez, J. Cao, Z. Pan, Y. Wang, J. Wang, M. Kim, S. Deng, J. Wang, H. Wang, J. Deng, R. Yu, J.F. Scott, and X. Xing
    SCIENCE 361, 494 (2018)

2017

  1. Multiple structural transitions driven by spin-phonon couplings in a perovskite oxide
    C. Cazorla, O. Diéguez, and J. Íñiguez
    SCIENCE ADVANCES 3, e1700288 (2017)

  2. Mapping Charge Distribution in Single PbS Core – CdS Arm Nano-Multipod Heterostructures by Off-Axis Electron Holography
    R. Chalasani, A. Pekin, A. Rabkin, R. Abutbul, O. Diéguez, Y. Kauffmann, Y. Golan, and A. Kohn
    NANOLETTERS 17, 2778 (2017)

  3. Multiferroic Bi2NiMnO6 Thin Films: A Computational Prediction
    O. Diéguez and J. Íñiguez
    PHYSICAL REVIEW B 95, 085129 (2017)

2016

  1. Interplay between elasticity, ferroelectricity and magnetism at the domain walls of bismuth ferrite
    Z. Gareeva, O. Diéguez, J. Íñiguez, and A.K. Zvezdin
    PHYSICA STATUS SOLIDI RRL 10, 209 (2016)

2015

  1. Epitaxial phases of BiMnO3 from first principles
    O. Diéguez and J. Íñiguez
    PHYSICAL REVIEW B 91, 184113 (2015)

  2. Complex domain walls in BiFeO3
    Z. Gareeva, O. Diéguez, J. Íñiguez, and A.K. Zvezdin
    PHYSICAL REVIEW B 91, 060404 (2015)

BEFORE JOINING TEL AVIV UNIVERSITY

  1. Ferroelectric domains in multiferroic BiFeO3 films under epitaxial strains
    W. Ren, Y. Yang, O. Diéguez, J. Iñiguez, N. Choudhury, and L. Bellaiche
    PHYSICAL REVIEW LETTERS 110, 187601 (2013)

  2. Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO3
    O. Diéguez, P. Aguado-Puente, J. Junquera, and J. Íñiguez
    PHYSICAL REVIEW B 87, 024102 (2013)

    • ERRATUM: Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO3 (vol 87, 024102, 2013)
      O. Diéguez, P. Aguado-Puente, J. Junquera, and J. Íñiguez
      PHYSICAL REVIEW B 89, 059901 (2014)

  3. Strain engineering magnetic frustration in perovskite oxides
    C. Escorihuela-Sayalero, O. Diéguez and J. Iñiguez
    PHYSICAL REVIEW LETTERS 109, 247202 (2012)

  4. First-principles investigation of the structural phases and enhanced response properties of the BiFeO3-LaFeO3 multiferroic solid solution
    O.E. González-Vázquez, J.C. Wojdeł, O. Diéguez, and J. Íñiguez
    PHYSICAL REVIEW B 85, 064119 (2012)

  5. Multiferroic Phase Transition near Room Temperature in BiFeO3 Films
    I.C. Infante, J. Juraszek, S. Fusil, B. Dupé, P. Gemeiner, O. Diéguez, F. Pailloux, S. Jouen, E. Jacquet, G. Geneste, J. Pacaud, J. Íñiguez, L. Bellaiche, A. Barthélémy, B. Dkhil, and M. Bibes
    PHYSICAL REVIEW LETTERS 107, 237601 (2011)

  6. First-Principles Investigation of Morphotropic Transitions and Phase-Change Functional Responses in BiFeO3-BiCoO3 Multiferroic Solid Solutions
    O. Diéguez and J. Íñiguez
    PHYSICAL REVIEW LETTERS 107, 057601 (2011)

  7. First-principles predictions of low-energy phases of multiferroic BiFeO3
    O. Diéguez, O.E. González-Vázquez, J.C. Wojdeł, and J. Íñiguez
    PHYSICAL REVIEW B 83, 094105 (2011)

  8. First-principles characterization of the structure and electronic structure of α-S and Rh-S chalcogenides
    O. Diéguez and N. Marzari
    PHYSICAL REVIEW B 80, 214115 (2009)

  9. The SIESTA method; developments and applicability
    E. Artacho, E. Anglada, O. Diéguez, J.D. Gale, A. Garcia, J. Junquera, R.M. Martin, P. Ordejon, J.M. Pruneda, D. Sánchez-Portal, and J.M. Soler
    JOURNAL OF PHYSICS-CONDENSED MATTER 20, 064208 (2008)

  10. First-principles modeling of strain in perovskite ferroelectric thin films
    O. Diéguez, and D. Vanderbilt
    PHASE TRANSITIONS 81, 607 (2008)

  11. Theoretical study of ferroelectric potassium nitrate
    O. Diéguez and D. Vanderbilt
    PHYSICAL REVIEW B 76, 134101 (2007)

  12. Morphology and magnetism of Fe monolayers and small Fen clusters(n=2--19) supported on the Ni(111) surface
    R.C. Longo, E. Martinez, O. Diéguez, A. Vega, and L.J. Gallego
    NANOTECHNOLOGY 18, 055701 (2007)

  13. Wannier-based definition of layer polarizations in perovskite superlattices
    X. Wu, O. Diéguez, K.M. Rabe, and D. Vanderbilt
    PHYSICAL REVIEW LETTERS 97, 107602 (2006)

  14. First-principles calculations for insulators at constant polarization
    O. Diéguez and D. Vanderbilt
    PHYSICAL REVIEW LETTERS 96, 056401 (2006)

  15. The structure of an Fe monolayer on the Ni(111) surface. A density-functional study using the generalized gradient approximation
    O. Diéguez, R.C. Longo, A. Vega, and L.J. Gallego
    SOLID STATE COMMUNICATIONS 137, 129 (2006)

  16. First-principles study of epitaxial strain in perovskites
    O. Diéguez, K.M. Rabe, and D. Vanderbilt
    PHYSICAL REVIEW B 72, 144101 (2005)

  17. Ab initio study of the phase diagram of epitaxial BaTiO3
    O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe, and D. Vanderbilt
    PHYSICAL REVIEW B 69, 212101 (2004)

    • ERRATUM: Ab initio study of the phase diagram of epitaxial BaTiO3 (vol 69, art no212101, 2004)
      O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe, and D. Vanderbilt
      PHYSICAL REVIEW B 70, 069903 (2004)

  18. Comparison of variational real-space representations of the kinetic energy operator
    C.-K. Skylaris, O. Diéguez, P.D. Haynes, and M.C. Payne
    PHYSICAL REVIEW B 66, 073103 (2002)

  19. Nonorthogonal generalized Wannier function pseudopotential plane-wave method
    C.-K. Skylaris, A.A. Mostofi, P.D. Haynes, O. Diéguez, and M.C. Payne
    PHYSICAL REVIEW B 66, 035119 (2002)

  20. A density-functional study of the structures and electronic properties of C59Ni and C60Ni clusters
    M.M.G. Alemany, O. Diéguez, C. Rey, and L.J. Gallego
    JOURNAL OF CHEMICAL PHYSICS 114, 9371 (2001)

  21. Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms
    O. Diéguez, M.M.G. Alemany, C. Rey, P. Ordejon, and L.J. Gallego
    PHYSICAL REVIEW B 63, 205407 (2001)

  22. Ab initio density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-C clusters
    C. Rey, M.M.G. Alemany, O. Diéguez, and L.J. Gallego
    PHYSICAL REVIEW B 62, 12640 (2000)

  23. A computer simulation study of the static structure and dynamic properties of liquid C-60 using Girifalco's potential
    M.M.G. Alemany, C. Rey, O. Diéguez, and L.J. Gallego
    JOURNAL OF CHEMICAL PHYSICS 112, 10711 (2000)

  24. Embedded atom model calculations of the structures of small Ni clusters and of a full Ni monolayer on the (001) surface of Al
    R.C. Longo, O. Diéguez, C. Rey, and L.J. Gallego
    EUROPEAN PHYSICAL JOURNAL D 9, 543 (1999)

  25. A computer simulation study of the ground-state configurations of Fe and Fe-Al clusters
    O. Diéguez, R.C. Longo, C. Rey, and L.J. Gallego
    EUROPEAN PHYSICAL JOURNAL D 7, 573 (1999)

  26. Molecular-dynamics study of the dynamic properties of fcc transition and simple metals in the liquid phase using the second-moment approximation to the tight-binding method
    M.M.G. Alemany, O. Diéguez, C. Rey, and L.J. Gallego
    PHYSICAL REVIEW B 60, 9208 (1999)

Contact Us

Atomistic Simulation of Materials Group
Department of Materials Science and Engineering, Faculty of Engineering
Tel Aviv University
Tel Aviv 6997801
Israel

dieguez☉tau.ac.il