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Title: Topological Semimetal features in the Multiferroic Hexagonal Manganites

Abstract

Using first-principles calculations we investigate the band structures of ferromagnetic hexagonal manganites $$\mathrm{YXO_3}$$ (X=V, Cr, Mn, Fe and Co) in the nonpolar nonsymmorphic $$P6_3/mmc$$ space group. For $$\mathrm{YVO_3}$$ and $$\mathrm{YCrO_3}$$ we find a band inversion near the Fermi energy that generates a nodal ring in the $$k_z=0$$ mirror plane. We perform a more detailed analysis for these compounds and predict the existence of the topological "drumhead" surface states. Finally, we briefly discuss the low-symmetry polar phases (space group $$P6_3cm$$) of these systems, and show they can undergo a $$P6_3/mmc \rightarrow P6_3cm$$ transition by condensation of soft $$K_3$$ and $$\Gamma_2^-$$ phonons. Based on our results, stabilizing these compnds in the hexagonal phase could offer a promising platform for studying the interplay of topology and multiferroicity, and the coexistence of real-space and reciprocal-space topological protection in the same phase.

Authors:
 [1];  [1];  [2]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy NanoScience Inst. at Berkeley, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1505530
Alternate Identifier(s):
OSTI ID: 1546416
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 6; Journal ID: ISSN 2475-9953
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Weber, Sophie F., Griffin, Sinéad M., and Neaton, Jeffrey B. Topological Semimetal features in the Multiferroic Hexagonal Manganites. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.064206.
Weber, Sophie F., Griffin, Sinéad M., & Neaton, Jeffrey B. Topological Semimetal features in the Multiferroic Hexagonal Manganites. United States. doi:10.1103/PhysRevMaterials.3.064206.
Weber, Sophie F., Griffin, Sinéad M., and Neaton, Jeffrey B. Tue . "Topological Semimetal features in the Multiferroic Hexagonal Manganites". United States. doi:10.1103/PhysRevMaterials.3.064206. https://www.osti.gov/servlets/purl/1505530.
@article{osti_1505530,
title = {Topological Semimetal features in the Multiferroic Hexagonal Manganites},
author = {Weber, Sophie F. and Griffin, Sinéad M. and Neaton, Jeffrey B.},
abstractNote = {Using first-principles calculations we investigate the band structures of ferromagnetic hexagonal manganites $\mathrm{YXO_3}$ (X=V, Cr, Mn, Fe and Co) in the nonpolar nonsymmorphic $P6_3/mmc$ space group. For $\mathrm{YVO_3}$ and $\mathrm{YCrO_3}$ we find a band inversion near the Fermi energy that generates a nodal ring in the $k_z=0$ mirror plane. We perform a more detailed analysis for these compounds and predict the existence of the topological "drumhead" surface states. Finally, we briefly discuss the low-symmetry polar phases (space group $P6_3cm$) of these systems, and show they can undergo a $P6_3/mmc \rightarrow P6_3cm$ transition by condensation of soft $K_3$ and $\Gamma_2^-$ phonons. Based on our results, stabilizing these compnds in the hexagonal phase could offer a promising platform for studying the interplay of topology and multiferroicity, and the coexistence of real-space and reciprocal-space topological protection in the same phase.},
doi = {10.1103/PhysRevMaterials.3.064206},
journal = {Physical Review Materials},
number = 6,
volume = 3,
place = {United States},
year = {2019},
month = {6}
}

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X-Ray investigations of the crystal structure and phase transitions of YMnO 3
journal, January 1974


A stable three-dimensional topological Dirac semimetal Cd3As2
journal, May 2014

  • Liu, Z. K.; Jiang, J.; Zhou, B.
  • Nature Materials, Vol. 13, Issue 7
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Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
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HREM Study of Epitaxially Stabilized Hexagonal Rare Earth Manganites
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    Works referencing / citing this record:

    Ferroelectric Order Control of the Dirac-Semimetal Phase in GeTe-Sb 2 Te 3 Superlattices
    journal, December 2013

    • Tominaga, J.; Kolobov, A. V.; Fons, P.
    • Advanced Materials Interfaces, Vol. 1, Issue 1
    • DOI: 10.1002/admi.201300027

    An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
    journal, August 2014

    • Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni
    • Computer Physics Communications, Vol. 185, Issue 8
    • DOI: 10.1016/j.cpc.2014.05.003

    WannierTools: An open-source software package for novel topological materials
    journal, March 2018


    First-principles studies of the magnetic structure and exchange interactions in the frustrated multiferroic
    journal, May 2009

    • Zhong, ChongGui; Jiang, XueFang; Yu, HaiLin
    • Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 9
    • DOI: 10.1016/j.jmmm.2008.11.005

    Synthesis of nanocrystalline YFeO3 and its magnetic properties
    journal, October 2009

    • Maiti, Ramaprasad; Basu, Soumen; Chakravorty, Dipankar
    • Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 19
    • DOI: 10.1016/j.jmmm.2009.05.061

    Artificially imposed hexagonal ferroelectricity in canted antiferromagnetic YFeO3 epitaxial thin films
    journal, March 2013


    Synthesis of crystalline YCoO3 perovskite via sol–gel method
    journal, February 2004


    First principles study of structural, electronic and magnetic interplay in ferroelectromagnetic yttrium manganite
    journal, October 2001


    Defect Chemistry as a Crystal Structure Design Parameter: Intrinsic Point Defects and Ga Substitution in InMnO 3
    journal, November 2016


    HREM Study of Epitaxially Stabilized Hexagonal Rare Earth Manganites
    journal, July 2003

    • Graboy, I. E.; Bosak, A. A.; Gorbenko, O. Yu.
    • Chemistry of Materials, Vol. 15, Issue 13
    • DOI: 10.1021/cm021315b

    Magnetic phase control by an electric field
    journal, July 2004

    • Lottermoser, Thomas; Lonkai, Thomas; Amann, Uwe
    • Nature, Vol. 430, Issue 6999
    • DOI: 10.1038/nature02728

    Topological nodal-line fermions in spin-orbit metal PbTaSe2
    journal, February 2016

    • Bian, Guang; Chang, Tay-Rong; Sankar, Raman
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms10556

    Topological Dirac nodal lines and surface charges in fcc alkaline earth metals
    journal, January 2017

    • Hirayama, Motoaki; Okugawa, Ryo; Miyake, Takashi
    • Nature Communications, Vol. 8, Issue 1
    • DOI: 10.1038/ncomms14022

    A stable three-dimensional topological Dirac semimetal Cd3As2
    journal, May 2014

    • Liu, Z. K.; Jiang, J.; Zhou, B.
    • Nature Materials, Vol. 13, Issue 7
    • DOI: 10.1038/nmat3990

    Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2
    journal, November 2014

    • Liang, Tian; Gibson, Quinn; Ali, Mazhar N.
    • Nature Materials, Vol. 14, Issue 3
    • DOI: 10.1038/nmat4143

    Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
    journal, July 2013

    • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
    • APL Materials, Vol. 1, Issue 1
    • DOI: 10.1063/1.4812323

    X-Ray investigations of the crystal structure and phase transitions of YMnO 3
    journal, January 1974


    Observation of local non-centrosymmetry in weakly biferroic YCrO 3
    journal, February 2007


    Topological semimetals predicted from first-principles calculations
    journal, June 2016


    Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
    journal, June 1986


    Electric polarization as a bulk quantity and its relation to surface charge
    journal, August 1993


    Projector augmented-wave method
    journal, December 1994


    Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    journal, October 1996


    Maximally localized generalized Wannier functions for composite energy bands
    journal, November 1997


    Coupling between the ferroelectric and antiferromagnetic orders in YMnO 3
    journal, August 1997


    Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
    journal, January 1998

    • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
    • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
    • DOI: 10.1103/physrevb.57.1505

    Structural, electronic, and magneto-optical properties of YVO 3
    journal, February 2004


    Development of the high-temperature phase of hexagonal manganites
    journal, April 2004


    Ferroelectric transition in Y Mn O 3 from first principles
    journal, September 2005


    Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates
    journal, May 2011


    Magnetic structure of hexagonal YMnO 3 and LuMnO 3 from a microscopic point of view
    journal, August 2012


    Band-structure calculations for the 3 d transition metal oxides in G W
    journal, February 2013


    Delicate balance between ferroelectricity and antiferroelectricity in hexagonal InMnO 3
    journal, May 2013


    Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2
    journal, September 2013


    Topological nodal line semimetals with and without spin-orbital coupling
    journal, August 2015


    Drumhead surface states and topological nodal-line fermions in TlTaSe 2
    journal, March 2016


    Observation of topological nodal fermion semimetal phase in ZrSiS
    journal, May 2016


    Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states
    journal, May 2016


    Ferromagnetic Weyl semimetal phase in a tetragonal structure
    journal, November 2017


    Duality of Topological Defects in Hexagonal Manganites
    journal, December 2014


    Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN
    journal, July 2015


    Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe
    journal, June 2016


    Generalized Gradient Approximation Made Simple
    journal, October 1996

    • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
    • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
    • DOI: 10.1103/physrevlett.77.3865

    Magnetic and Electric Phase Control in Epitaxial EuTiO 3 from First Principles
    journal, December 2006


    Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO 3
    journal, May 2018


    Probing the Chiral Anomaly with Nonlocal Transport in Three-Dimensional Topological Semimetals
    journal, September 2014


    Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides
    journal, March 2015


    Experimental Discovery of Weyl Semimetal TaAs
    journal, July 2015


    AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server
    journal, September 2009

    • Orobengoa, Danel; Capillas, Cesar; Aroyo, Mois I.
    • Journal of Applied Crystallography, Vol. 42, Issue 5
    • DOI: 10.1107/s0021889809028064

    Mode crystallography of distorted structures
    journal, July 2010

    • Perez-Mato, J. M.; Orobengoa, D.; Aroyo, M. I.
    • Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue 5
    • DOI: 10.1107/s0108767310016247

    MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics
    journal, July 2005


    Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi
    journal, January 2014


    Discovery of a Weyl fermion semimetal and topological Fermi arcs
    journal, July 2015