Publications

Highlights

(For a full list see below or go to Google Scholar, ResearcherID)

Designing lead-free antiferroelectrics for energy storage

The BRFO system is antiferroelectric (AFE) with relatively large composition of rare earth, and it is predicted to be very promising for high-power energy storage. Additionally, a simple model is derived to describe the energy density and efficiency of a general AFE material, providing a framework to assess the effect on the storage properties of variations in doping, electric field magnitude and direction, epitaxial strain, temperature, etc., which can facilitate future search of antiferroelectric materials for energy storage.

Bin Xu*, Jorge Íñiguez, and Laurent Bellaiche*

Nat. Commun. 8 15682 (2017)

See also U of A news , Phys.org by Lisa Zyga

Intrinsic polarization switching mechanisms in BiFeO3

The polarization switching mechanisms in intrinsic BFO is found to be homogeneous in the rhombohedral phase, for which the polarization is strongly coupled to oxygen octahedral tiltings. On the other hand, in the super-tetragonal phase the switching mechanism changes with increasing electric field, which can be explained by the field dependence of the switching barriers as well as the hierarchy of these barriers between different switching processes.

Bin Xu*, Vincent Garcia, Stéphane Fusil, Manuel Bibes, and L. Bellaiche

Phys. Rev. B 95, 104104(2017)

Learning through ferroelectric domain dynamics in solid-state synapses

The inhomogeneous switching can lead to memristive behavior when it is used in ferroelectric tunnel junctions (FTJ). In this work we report spike-timing-dependent plasticity (STDP) from BFO-based FTJs. The STDP behavior relies on the change of resistance states (memristor), which originates from the intrinsic inhomogeneous polarization switching. Unsupervised learning of pattern recognition is further demonstrated.

Sören Boyn*, Julie Grollier, Gwendal Lecerf, Bin Xu, Nicolas Locatelli, Stéphane Fusil, Stéphanie Girod, Cécile Carrétéro, Karin Garcia, Stéphane Xavier, Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnès Barthélémy, Sylvain Saïghi, Vincent Garcia*

Nat. Commun. 8, 14736 (2017)

See also CNRS news , Phys.org

Hybrid Improper Ferroelectricity in multiferroic superlattices: Finite-temperature Properties and Electric-field-driven Switching of Polarization and Magnetization

In BRFO 1/1 superlattice (hybrid improper ferroelectric), the direction of the weak ferromagnetization can be controlled by the an electric field applied perpendicularly to the polarization. This is associated with two trilinear couplings connecting the polarization to the magnetic order, one being the trilinear coupling that leads to the hybrid improper ferroelelctricity, and the other is a Dzyaloshinskii-Moriya interaction.

Bin Xu, Dawei Wang , Hong Jian Zhao, Jorge Íñiguez, Xiang Ming Chen, and Laurent Bellaiche

Adv. Funct. Mater. 25 3626 (2015)

Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions

In BRFO (R=Nd in this work) disordered solid solution, an applied electric field can trigger a paramagnetic-to-antiferromagnetic transition in BNFO solid solutions, which is due to the strong magnetoelectric coupling in the vicinity of a critical point (triple point) where large variation of both magnetic and electric orders can be expected.

Bin Xu, Dawei Wang , Jorge Íñiguez, and Laurent Bellaiche

Adv. Funct. Mater. 25 552 (2015)

First Principles explanation of the positive Seebeck coefficient of lithium

With the fully-first-principles approach based on electron-phonon interactions, the abnormal sign of Seebeck coefficient in lithium is found to be due to stronger scattering of electrons than holes due to the significantly increasing density of states near the Fermi level. The electron-phonon interaction is found to be less relevant. Band engineering combined with this mechanism may open the door to new “ambipolar” thermoelectric materials, with a tunable sign for the thermopower even if either n- or p-type doping is impossible.

Bin Xu and Matthieu J. Verstraete

Phys. Rev. Lett. 112 196603 (2014)

Equilibrium and metastable phase transitions in silicon nitride at high pressure: a first-principles and experimental study

We combined first-principles calculations and high-pressure experiments to study pressure-induced phase transitions in Si3N4. Within the quasi-harmonic approximation, we predict that the α phase is always metastable relative to the β phase over a wide pressure-temperature range. Two competing phonon-softening mechanisms are predicted in the β-Si3N4. When the equilibrium β → γ transition is bypassed at room temperature (RT) due to kinetic reason, the β phase is predicted to undergo a first-order structural transformation to a denser P-6 phase above 39 GPa, confirmed by high-pressure x-ray diffraction experiment.

Bin Xu, Jianjun Dong, Paul F. McMillan, Olga Shebanova, and Ashkan Salamat

Phys. Rev. B 84 014113 (2011)

First-principles calculation of kinetic barriers and metastability for the corundum-to-Rh2O3(II) transition in Al2O3

We demonstrate that the rhombohedral corundum phase and the orthorhombic Rh2O3(II) phase are structurally related by a diffusionless monoclinic common subgroup pathway, along which the intermediate structures have the space group P2/c symmetry. This transformation pathway is energetically favored because the majority of Al–O bonds are preserved during the transition. The calculated enthalpy barriers are consistent with the observed metastability of the corundum and Rh2O3(II) phases around room temperature.

Bin Xu, Harold Stokes, and Jianjun Dong

J. Phys.: Condens. Matter. 22 (31), 315403 (2010)

 

Full List

  • 2019

    Symmetry modulation and enhanced multiferroic characteristics in Bi1-xNdxFeO3 ceramics
    Jing Chen#, Bin Xu#, Xiao Qiang Liu, Ting Ting Gao, Laurent Bellaiche and Xiang Ming Chen
    Adv. Funct. Mater. 29, 1806399 (2019)

  • 2018

    Revisiting spin cycloids in multiferroic BiFeO3
    Bin Xu, Bertrand Dupé, Changsong Xu, Hongjun Xiang, and L. Bellaiche
    Phys. Rev. B 98, 184420 (2018)

    Refreshing Piezoelectrics: Distinctive Role of Manganese in Lead-Free Perovskites
    Fang-Zhou Yao, Mao-Hua Zhang, Ke Wang, Jia-Jun Zhou, Feng Chen, Bin Xu, Fei Li, Yang Shen, Qing-Hua Zhang, Lin Gu, Xiao-Wen Zhang, Jing-Feng Li
    ACS Appl. Mater. Interfaces 10, 37298 (2018)

    Polarization switching in the PbMg1/3Nb2/3O3 relaxor ferroelectric: An atomistic effective Hamiltonian study
    Sergey Prosandeev, Bin Xu, L. Bellaiche
    Phys. Rev. B 98, 024105 (2018)

    Giant resistive switching in mixed phase BiFeO3 via phase population control
    David Edwards, Niall Browne, Kristina M. Holsgrove, Aaron B. Naden, Sayed O. Sayedaghaee, Bin Xu, Sergey Prosandeev, Dawei Wang, Dipanjan Mazumdar, Martial Duchamp, Arunava Gupta, Sergei V. Kalinin, Miryam Arredondo, Raymond G. P. McQuaid, Laurent Bellaiche, J. Marty Gregg and Amit Kumar
    Nanoscale 10, 17629 (2018)

    Understanding and revisiting the most complex perovskite system via atomistic simulations
    Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche
    Phys. Rev. B 97, 174106(2018)

    The Intrinsic Role of Excess Electrons in Surface Reactions on Rutile TiO2 (110): Using Water and Oxygen as Probes
    Hao Tian, Bin Xu, Jing Fan, and Hu Xu
    J. Phys. Chem. C 122, 8270 (2018)

    2D Intrinsic Ferromagnets from van der Waals Antiferromagnets
    Naihua Miao, Bin Xu, Linggang Zhu, Jian Zhou, Zhimei Sun*
    J. Am. Chem. Soc. 140, 2417 (2018)

    Photostriction and elasto-optic response in multiferroics and ferroelectrics from first principles
    Yurong Yang, Charles Paillard, Bin Xu, and L. Bellaiche
    J. Phys.: Condens. Matter. 30, 073001 (2018)

    Controllable dissociation of H2O on CeO2 (111) surface
    Jing Fan, Bin Xu, Jinzhu Zhao and Hu Xu
    Phys. Chem. Chem. Phys. 20, 1575 (2018)

  • 2017

    Tunable Magnetism and Extraordinary Sunlight Absorbance in Indium Triphosphide Monolayer
    Naihua Miao, Bin Xu, Nicholas C Bristowe, Jian Zhou, Zhimei Sun*
    J. Am. Chem. Soc. 139, 11125 (2017)

    Designing lead-free antiferroelectrics for energy storage
    Bin Xu*, Jorge Íñiguez, and Laurent Bellaiche*
    Nat. Commun. 8 15682 (2017)

    Photostrictive two-dimensional materials in the monochalcogenide family
    Raad Haleoot, Charles Paillard, Thaneshwor P. Kaloni, Mehrshad Mehboudi, Bin Xu, L. Bellaiche, and Salvador Barraza-Lopez*
    Phys. Rev. Lett. 118, 227401 (2017)

    Intrinsic polarization switching mechanisms in BiFeO3
    Bin Xu*, Vincent Garcia, Stéphane Fusil, Manuel Bibes, and L. Bellaiche
    Phys. Rev. B 95, 104104(2017)

    Learning through ferroelectric domain dynamics in solid-state synapses
    Sören Boyn*, Julie Grollier, Gwendal Lecerf, Bin Xu, Nicolas Locatelli, Stéphane Fusil, Stéphanie Girod, Cécile Carrétéro, Karin Garcia, Stéphane Xavier, Jean Tomas, Laurent Bellaiche, Manuel Bibes, Agnès Barthélémy, Sylvain Saïghi, Vincent Garcia*
    Nat. Commun. 8, 14736 (2017)

    Properties of rare-earth iron garnets from first principles
    Ryan Nakamoto, Bin Xu*, Changsong Xu, Hu Xu, and L. Bellaiche*
    Phys. Rev. B 95, 024434 (2017)

    Few-layer arsenic trichalcogenides: Emerging two-dimensional semiconductors with tunable indirect-direct band-gaps
    Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, Zhimei Sun
    J. Alloys Compd. 699, 554-560 (2017)

    Pressure-induced multiferroics via pseudo Jahn-Teller effects and novel couplings
    Changsong Xu, Yang Li, Bin Xu, Jorge Íñiguez, Wenhui Duan, and L. Bellaiche
    Adv. Funct. Mater. 27, 1604513 (2017)

  • 2016

    Pinched hysteresis loop in defect-free materials
    Bin Xu, Charles Paillard, Brahim Dkhil and L. Bellaiche
    Phys. Rev. B 94, 140101(R) (2016)

    Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2
    A. Correa, B. Xu, M. J. Verstraete and L. Vitali*
    Nanoscale 8, 19148 (2016)

    Surface Reactivity Enhancement by O2 Dissociation on a Single-layer MgO Film Deposited on Metal Substrate
    Cequn Li, Jing Fan, Bin Xu, and Hu Xu
    J. Chem. Phys. 145, 164701 (2016)

    Special quasirandom structures for perovskite solid solutions
    Zhijun Jiang, Yousra Nahas, Bin Xu, Sergey Prosandeev, Dawei Wang and L. Bellaiche
    J. Phys.: Condens. Matter. 28, 475901 (2016)

    Atomistic mechanism leading to complex antiferroelectric and incommensurate perovskites
    Kinnary Patel, Sergey Prosandeev, Yurong Yang, Bin Xu, Jorge Íñiguez and L. Bellaiche
    Phys. Rev. B 94, 054107 (2016)

    Nonmonotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3
    Qian Tao, Bastien Loret, Bin Xu, Xiaojun Yang, Carl Willem Rischau, Xiao Lin, Benoît Fauqué, Matthieu J. Verstraete, and Kamran Behnia
    Phys. Rev. B 94 035111 (2016)

    High temperature ferromagnetism in a GdAg2 monolayer
    M. Ormaza, L. Fernández, M. Ilyn, A. Magaña, B. Xu, M. J. Verstraete, M. Gastaldo, M. A. Valbuena, P. Gargiani, A. Mugarza, A. Ayuela, L. Vitali, M. Blanco-Rey, F. Schiller, and J. E. Ortega
    Nano Lett. 16 4230 (2016)

    Photostriction in ferroelectrics from density functional theory
    Charles Paillard, Bin Xu, Brahim Dkhil, Gregory Geneste, and L. Bellaiche
    Phys. Rev. Lett. 116 247401 (2016)

    Pressure-induced semimetal-semiconductor transition and enhancement of thermoelectric performance in α-MgAgSb
    Naihua Miao, Jian Zhou, Baisheng Sa, Bin Xu, and Zhimei Sun
    Appl. Phys. Lett. 108 213902 (2016)

    Recent developments in the abinit software package
    X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, 5, A. Lherbier, F. Liu, I. Luka ̆cević, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger
    Comput. Phys. Commun. 205 106 (2016)

    First-Principles Study of the Thermoelectric Properties of SrRuO3
    Naihua Miao, Bin Xu, Nicholas C. Bristowe, Daniel I. Bilc, Matthieu J. Verstraete, and Philippe Ghosez
    J. Phys. Chem. C 120 9112 (2016)

    A multiferroic on the brink: Uncovering the nuances of strain-induced transitions in BiFeO3
    D. Sando, Bin Xu, L. Bellaiche, and V. Nagarajan
    Appl. Phys. Rev. 3 011106 (2016)

  • 2015

    Hybrid Improper Ferroelectricity in multiferroic superlattices: Finite-temperature Properties and Electric-field-driven Switching of Polarization and Magnetization
    Bin Xu, Dawei Wang , Hong Jian Zhao, Jorge Íñiguez, Xiang Ming Chen, and Laurent Bellaiche
    Adv. Funct. Mater. 25 3626 (2015)

    Finite-temperature Properties of Rare-Earth-Substituted BiFeO3 Multiferroic Solid Solutions
    Bin Xu, Dawei Wang , Jorge Íñiguez, and Laurent Bellaiche
    Adv. Funct. Mater. 25 552 (2015)

    Prediction of a stable post-post-perovskite structure from first principles
    Changsong Xu, Bin Xu, Yurong Yang, Huafeng Dong, Artem R. Oganov, Shanying Wang, Wenhui Duan, Binglin Gu, and L. Bellaiche
    Phys. Rev. B 91 020101(R) (2015)

    Electric dipole sheets in BaTiO3/BaZrO3 superlattices
    Zhijun Jiang, Bin Xu, Fei Li, Dawei Wang, and C.-L. Jia
    Phys. Rev. B 91 014105 (2015)

  • 2014

    First Principles explanation of the positive Seebeck coefficient of lithium
    Bin Xu and Matthieu J. Verstraete
    Phys. Rev. Lett. 112 196603 (2014)

    Ab initio calculation of the thermal conductivity of indium antimonide
    Alonso L Miranda, Bin Xu, Olle Hellman, Aldo H Romero, and Matthieu Verstraete
    Semicond. Sci. Technol. 29 124002 (2014)

    First-principles study of the lattice dynamical properties of strontium ruthenate
    Naihua Miao, Nicholas C Bristowe, Bin Xu, Matthieu Verstraete and Philippe Ghosez
    J. Phys.: Condens. Matter. 26(3) 035401 (2014)

  • 2005 - 2013

    First-principles study of transport properties in Os and OsSi
    Bin Xu and Matthieu J. Verstraete
    Phys. Rev. B 87 134302 (2013)

    LaAu2 and CeAu2 surface intermetallic compounds grown by reactive deposition on Au(111)
    M. Ormaza, L. Fernández, S. Lafuente, M. Corso, F. Schiller, B. Xu, M. Diakhate, M. J. Verstraete, and J. E. Ortega
    Phys. Rev. B 88 125405 (2013)

    Equilibrium and metastable phase transitions in silicon nitride at high pressure: a first-principles and experimental study
    Bin Xu, Jianjun Dong, Paul F. McMillan, Olga Shebanova, and Ashkan Salamat
    Phys. Rev. B 84 014113 (2011)

    First-principles calculation of kinetic barriers and metastability for the corundum-to-Rh2O3(II) transition in Al2O3
    Bin Xu, Harold Stokes, and Jianjun Dong
    J. Phys.: Condens. Matter. 22 (31), 315403 (2010)

    High-pressure study of β-to-α transition in Ga2O3
    Denis Machon, Paul F. McMillan, Bin Xu, and Jianjun Dong
    Phys. Rev. B 73, 094125 (2006)

    Spinel-Structured Gallium Oxynitride (Ga3O3N) Synthesis and Characterization: An Experimental and theoretical Study
    Emmanuel Soignard, Denis Machon, Paul F. McMillan, Jianjun Dong, Bin Xu, and Kurt Leinenweber
    Chem. Mater. 17 (22), 5465, (2005)

    Blueshifted Raman scattering and its correlation with the [110] growth direction in gallium oxide nanowires
    R. Rao, A. M. Rao, B. Xu, J. Dong, S. Sharma, and M. K. Sunkara
    J. Appl. Phys. 98(9), 094312, (2005)