Tunable half-metalicity in substitutionally doped boronitrene

Slides:

Advertisements

Similar presentations

First-principles calculations with perturbed angular correlation experiments in MnAs and BaMnO 3 Workshop, November Experiment: IS390.

Advertisements

Mechanism of the Verwey transition in magnetite Fe3O4

CECAM workshop on Actinides, Manchester, June DFT+U calculations of the electronic structure of perfect and defective PuO 2 Eugene Kotomin and Denis.

Frontier NanoCarbon Research group Research Center for Applied Sciences, Academia Sinica Applications of Graphitic Carbon Materials Dr. Lain-Jong Li (Lance.

An ab-initio Study of the Growth and the Field Emission of CNTs : Nitrogen Effect Hyo-Shin Ahn §, Tae-Young Kim §, Seungwu Han †, Doh-Yeon Kim § and Kwang-Ryeol.

Metals: Bonding, Conductivity, and Magnetism (Ch. 6)

Diluted Magnetic Semiconductors Diluted Magnetic Semoconductor (DMS) - A ferromagnetic material that can be made by doping of impurities, especially transition.

Pavel Buividovich (Regensburg). They are very similar to relativistic strongly coupled QFT Dirac/Weyl points Dirac/Weyl points Quantum anomalies Quantum.

Ab Initio Total-Energy Calculations for Extremely Large Systems: Application to the Takayanagi Reconstruction of Si(111) Phys. Rev. Lett., Vol. 68, Number.

Temperature Simulations of Magnetism in Iron R.E. Cohen and S. Pella Carnegie Institution of Washington Methods LAPW:  Spin polarized DFT (collinear)

L.Besombes Y.Leger H. Boukari D.Ferrand H.Mariette J. Fernandez- Rossier CEA-CNRS team « Nanophysique et Semi-conducteurs » Institut Néel, CNRS Grenoble,

Content Origins of Magnetism Kinds of Magnetism Susceptibility and magnetization of substances.

Department of Electronics Nanoelectronics 11 Atsufumi Hirohata 12:00 Wednesday, 18/February/2015 (P/L 006)

Conclusions The spin density surfaces of the antiferromagnetic ground states demonstrate opposite spins at the ends, and alternating spins along the length.

 Recent studies show that a single Ti atom coated on a single-walled nanotube (SWNT) and C 60 fullerene could bind up to four hydrogen molecules [1-2].

Optical Engineering of Metal Oxides

Atomic-scale Engeered Spins at a Surface

Graduate School of Engineering Science, Osaka University

Atomic Structural Response to External Strain for AGNRs Wenfu Liao & Guanghui Zhou KITPC Program—Molecular Junctions Supported by NSFC under Grant No.

NAN ZHENG COURSE: SOLID STATE II INSTRUCTOR: ELBIO DAGOTTO SEMESTER: SPRING 2008 DEPARTMENT OF PHYSICS AND ASTRONOMY THE UNIVERSITY OF TENNESSEE KNOXVILLE.

Delocalization of Electrons Section Introduction Delocalization allows the pi electrons to spread over more than two nuclei This spreading out of.

Electronic and Magnetic Structure of Transition Metals doped GaN Seung-Cheol Lee, Kwang-Ryeol Lee, Kyu-Hwan Lee Future Technology Research Division, KIST,

Dr. Nicolae Atodiresei (Molecular Electronics & Spintronics Subgroup in the Peter Grünberg Institut and Institute for Advanced Simulation, Jülich, Germany.)

1 Electronic structure calculations of potassium intercalated single-walled carbon nanotubes Sven Stafström and Anders Hansson Department of Physics, IFM.

FZU Comparison of Mn doped GaAs, ZnSe, and LiZnAs dilute magnetic semiconductors J.Mašek, J. Kudrnovský, F. Máca, and T. Jungwirth.

Daresbury Laboratory Ferromagnetism of Transition Metal doped TiN S.C. Lee 1,2, K.R. Lee 1, K.H. Lee 1, Z. Szotek 2, W. Temmerman 2 1 Future Technology.

Electronic state calculation for hydrogenated graphene with atomic vacancy Electronic state calculation of hydrogenated graphene and hydrogenated graphene.

Exchange splitting in electronic states of single atoms and magnetic coupling in single dimers and trimers on a surface Mats Persson (1), Hyo-June Lee.

Fujian Provincial Key Subject of Condensed Matter Physics * Corresponding author: Prof. Zhigao Huang First-principles study of the.

Ferroelectricity induced by collinear magnetic order in Ising spin chain Yoshida lab Ryota Omichi.

Graphene on Ir(111) surface: interplay between chemical bonding and van der Waals Predrag Lazić, Nicolae Atodiresei, Vasile Caciuc, Radovan Brako and Stefan.

전이금속이 포함된 GaN의 전자구조 및 자기적 특성해석

Introduction to the SIESTA method SUMMER SCHOOL ON COMPUTATIONAL MATERIALS SCIENCE University of Illinois at Urbana-Champaign, June 13-23, 2005 Some technicalities.

First Principle Design of Diluted Magnetic Semiconductor: Cu doped GaN

Crucial interactions in BaIrO 3 : Spin-orbit coupling and Coulomb correlation W.W. Ju ( 琚伟伟 ) and Z. Q. Yang*( 杨中芹 ) Abstract The electronic structures.

Address: 2401 East building Guanghua tower Phone: Magnetic and spin polarized transport properties.

SCAN: AN ACCURATE AND EFFICIENT DENSITY FUNCTIONAL FOR THE MATERIALS GENOME INITIATIVE JOHN P. PERDEW, TEMPLE UNIVERSITY JIANWEI SUN, ADRIENN RUZSINSZKY,

Magnetic phenomena in intermetallic compounds RCo2: studies of the limits of the itinerant electron metamagnetism concept D.P. Kozlenko, E. Burzo, S.E.

Carbon Nanotube with Square Cross-section: An Ab Initio Investigation

Department of Electronics

Effect of partial Ti substitution at Zn sites on the Structural, Electronic and Magnetic Properties of Zn3P2 G. Jaiganesh and S. Mathi Jaya Materials Science.

Nergiz Özcan Laboratory of Physical Chemistry

Control of Spin-Orbit Splitting in 2D Semiconductors

Manipulating the electronic properties of Cd3P2: An ab-initio investigation G. Jaiganesh and S. Mathi Jaya Materials Science Group, Indira Gandhi Centre.

Vision Major Achievements Major Achievements Significance and Impact

Half-Metallic Ferromagnetism in Fe-doped Zn3P2 From First-Principles Calculations G. JAI GANESH and S. MATHI JAYA Materials Science Group, Indira Gandhi.

PBE-GGA Calculations on Hydroxyl Substituted Mn12O12(COOH)16 (H2O)4

Hyperfine interaction studies in Manganites

S.-C. Lee*, K.-R. Lee, and K.-H. Lee Computational Science Center

Magnetism and Magnetic Materials

B4 Single crystal growth of tunable quantum spin systems

Ab initio studies on the catalytic roles of platinum-doped carbon

First principles calculation on field emission of boron/nitrogen doped carbon nanotube I’m going to talk about the first principles calculation on field.

Carbon Nanotube Diode Design

Pressure-induced spin-state and insulator-metal transition in Sr2CoO3F by first principles Xue-dong Ou and Hua Wu We have studied the electronic structure.

Rashba splitting of graphene on Ni, Au, or Ag(111) substrates

Adjustable magnetization in codoped topological insulator Bi2Se3

Metastability of the boron-vacancy complex (C center) in silicon: A hybrid functional study Cecil Ouma and Walter Meyer Department of Physics, University.

S15-O-13 10~14, Sep., 2006 Jeju, Korea IUMRS-ICA-2006

Anil K. Kandalam* Department of Physics

Theory-InSb Spin-Orbit Coupling, GaAs EvsV

RITESH KUMAR LENKA REGD NO: BRANCH: EIE 7th SEMESTER

ELECTROSTATICS.

Electron poor materials research group

P. He1,4, X. Ma2, J. W. Zhang4, H. B. Zhao2,3, G. Lupke2, Z

by Zhanghui Chen, and Lin-Wang Wang

Ab initio calculation of magnetic exchange parameters

Fluorinated h-BN as a magnetic semiconductor

Ultrahigh mobility and efficient charge injection in monolayer organic thin-film transistors on boron nitride by Daowei He, Jingsi Qiao, Linglong Zhang,

Information Storage and Spintronics 18

Presentation transcript:

Tunable half-metalicity in substitutionally doped boronitrene A M Ukpong and N Chetty Department of Physics University of Pretoria

Spintronic effects in graphenic systems Spintronics: based on ability to manipulate electronic charge and spin Spontaneous magnetism in carbon-only materials (s and p electrons) Half-metallicity (HM) in open-volume defective boronitrene due to electron injection HM by doping with self-assembled clusters of B, C and N. Is this tunable? Graphene Boronitrene A. M. Ukpong, N Chetty, J. Phys. Condens. Matter 24, 465002 (2012)

Substitutional complexes T. B. Ngwenya, A. M. Ukpong, and N. Chetty, Phys. Rev. B 84, 245425 (2011)

Computational details Spin-polarised/nonmagnetic calculations: VASP Electron-ion interactions: (PAW) XC potential: GGA-PBE KEcutoff = 500 eV ; SCFconvergence <= 10-7 eV Structure relaxations: Fatom <= 0.001 eV/Å Total energy converged wrt k-points: 12×12×1 (h-BN unit cell)  = ET (50 atoms) - ET (128 atoms)  48.32 meV C6B+C10N complex

Local structure reconstruction

Local structure reconstruction (d) Local structure reconstruction

Energetics -2.6   (eV)  2.6 S B Zhang and J E Northrup, Phys. Rev. Lett. 67, 2339 (1991)

Effects of edge termination Energetic stability Effects of edge termination E (STP) = E[C1B+C3N ] – E[C1N+C3B ] = - 1.423 eVmol-1

Spin polarised electronic charge density

Spin polarised electronic charge density

P = [N(EF) - N(EF)]/(N(EF) + N(EF)) Magnetoelectronic signatures P = [N(EF) - N(EF)]/(N(EF) + N(EF)) Δ = N(EF) - N(EF) > 0 Half-metallicity

Origin of half-metallicity s-orbital DOS p-orbital DOS

Magnetic polarization density

Magnetic exchange and magnetization energy Em in hybrid BCN monolayers. Complexes NC Spin order Em (eV) J (eV) m (µB) B3N HM 0.21 0.42 1.99 N3B HMFM 0.00 C1B+C3N (or C1N+C3B) 4 0.33 0.66 2.00 (1.99) C3B+C3N 6 AFM C3B +C6N (or C6B+C3N) 9 0.72 1.42 3.14(3.04) C6B+C10N (or C6N+C10B) 16 0.90 1.80 3.77(3.33)

Tuning the magnetic moments Stoichiometric Non-stoichiometric

Tuning the half-metallicity Effect of charge injection C1B+C3N complex

Half-metallicity is induced in boronitrene by doping: Summary/Outlook Half-metallicity is induced in boronitrene by doping: (i) Self-assembled clusters of boron or carbon. (ii) Engineering the geometry of the C-clusters (graphene flake) (iii) Hexagonal flake (not half-metallic); triangular (half-metallic) Tunable to HM ferrimagnetism by charge injection (i) Applications in spintronics: SPLED, caloritronics, spin filters, and many more !!! Possible tuning to HM ferrimagnetism by heat* (i) Zero magnetization (Curie point ≥ 1250 K) (ii) Violation of Curie–Weiss law in B3N complex * A. M. Ukpong, and N. Chetty, Phys. Rev. B (July 2012) UNDER REVIEW

University of Pretoria Acknowledgments Naitore Gituma Helpful discussions Prof. Jannie Pretorius UP Computational Cluster Support University of Pretoria Grant No: E2020 (Project No. 5)