Topological Semimetal features in the Multiferroic Hexagonal Manganites

Weber, Sophie F.; Griffin, Sinéad M.; Neaton, Jeffrey B.

doi:10.1103/PhysRevMaterials.3.064206

Title: Topological Semimetal features in the Multiferroic Hexagonal Manganites

Journal Article · 25 June 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.3.064206 · OSTI ID:1505530

Weber, Sophie F. ^[1]; Griffin, Sinéad M. ^[1]; Neaton, Jeffrey B. ^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
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)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Novel Pathways to Quantum Coherence in Materials (NPQC); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1505530

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 3; ISSN 2475-9953

Country of Publication:: United States

Language:: English

References (69)

Ferroelectric Order Control of the Dirac-Semimetal Phase in GeTe-Sb ₂ Te ₃ Superlattices Tominaga, J.; Kolobov, A. V.; Fons, P. Advanced Materials Interfaces, Vol. 1, Issue 1 https://doi.org/10.1002/admi.201300027	journal	December 2013
Magnetic Phase Control by an Electric Field. Lottermoser, Thomas; Lonkai, Thomas; Amann, Uwe ChemInform, Vol. 35, Issue 40 https://doi.org/10.1002/chin.200440016	journal	October 2004
First principles study of structural, electronic and magnetic interplay in ferroelectromagnetic yttrium manganite Filippetti, Alessio; Hill, Nicola A. Journal of Magnetism and Magnetic Materials, Vol. 236, Issue 1-2 https://doi.org/10.1016/S0304-8853(01)00445-0	journal	October 2001
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.09.033	journal	March 2018
First-principles studies of the magnetic structure and exchange interactions in the frustrated multiferroic Zhong, ChongGui; Jiang, XueFang; Yu, HaiLin Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 9 https://doi.org/10.1016/j.jmmm.2008.11.005	journal	May 2009
Synthesis of nanocrystalline YFeO3 and its magnetic properties Maiti, Ramaprasad; Basu, Soumen; Chakravorty, Dipankar Journal of Magnetism and Magnetic Materials, Vol. 321, Issue 19 https://doi.org/10.1016/j.jmmm.2009.05.061	journal	October 2009
Artificially imposed hexagonal ferroelectricity in canted antiferromagnetic YFeO3 epitaxial thin films Ahn, Suk-Jin; Lee, Jung-Hoon; Jeong, Young Kyu Materials Chemistry and Physics, Vol. 138, Issue 2-3 https://doi.org/10.1016/j.matchemphys.2012.12.086	journal	March 2013
Synthesis of crystalline YCoO3 perovskite via sol–gel method Buassi-Monroy, O. S.; Luhrs, C. C.; Chávez-Chávez, A. Materials Letters, Vol. 58, Issue 5 https://doi.org/10.1016/j.matlet.2003.07.001	journal	February 2004
Defect Chemistry as a Crystal Structure Design Parameter: Intrinsic Point Defects and Ga Substitution in InMnO ₃ Griffin, Sinéad M.; Reidulff, Mari; Selbach, Sverre M. Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04207	journal	November 2016
HREM Study of Epitaxially Stabilized Hexagonal Rare Earth Manganites Graboy, I. E.; Bosak, A. A.; Gorbenko, O. Yu. Chemistry of Materials, Vol. 15, Issue 13 https://doi.org/10.1021/cm021315b	journal	July 2003
Magnetic phase control by an electric field Lottermoser, Thomas; Lonkai, Thomas; Amann, Uwe Nature, Vol. 430, Issue 6999 https://doi.org/10.1038/nature02728	journal	July 2004
Topological nodal-line fermions in spin-orbit metal PbTaSe2 Bian, Guang; Chang, Tay-Rong; Sankar, Raman Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10556	journal	February 2016
Topological Dirac nodal lines and surface charges in fcc alkaline earth metals Hirayama, Motoaki; Okugawa, Ryo; Miyake, Takashi Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14022	journal	January 2017
A stable three-dimensional topological Dirac semimetal Cd3As2 Liu, Z. K.; Jiang, J.; Zhou, B. Nature Materials, Vol. 13, Issue 7 https://doi.org/10.1038/nmat3990	journal	May 2014
Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2 Liang, Tian; Gibson, Quinn; Ali, Mazhar N. Nature Materials, Vol. 14, Issue 3 https://doi.org/10.1038/nmat4143	journal	November 2014
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
X-Ray investigations of the crystal structure and phase transitions of YMnO ₃ Łukaszewicz, Kazimierz; Karut-Kalicińska, Jarosława Ferroelectrics, Vol. 7, Issue 1 https://doi.org/10.1080/00150197408237954	journal	January 1974
Observation of local non-centrosymmetry in weakly biferroic YCrO ₃ Ramesha, K.; Llobet, A.; Proffen, Th Journal of Physics: Condensed Matter, Vol. 19, Issue 10 https://doi.org/10.1088/0953-8984/19/10/102202	journal	February 2007
Topological semimetals predicted from first-principles calculations Weng, Hongming; Dai, Xi; Fang, Zhong Journal of Physics: Condensed Matter, Vol. 28, Issue 30 https://doi.org/10.1088/0953-8984/28/30/303001	journal	June 2016
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase Murakami, Shuichi New Journal of Physics, Vol. 10, Issue 2 https://doi.org/10.1088/1367-2630/10/2/029802	journal	February 2008
Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase New Journal of Physics, Vol. 9, Issue 9 https://doi.org/10.1088/1367-2630/9/9/356	journal	September 2007
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation Perdew, John P.; Yue, Wang Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/PhysRevB.33.8800	journal	June 1986
Electric polarization as a bulk quantity and its relation to surface charge Vanderbilt, David; King-Smith, R. D. Physical Review B, Vol. 48, Issue 7 https://doi.org/10.1103/PhysRevB.48.4442	journal	August 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
Coupling between the ferroelectric and antiferromagnetic orders in YMnO 3 Huang, Z. J.; Cao, Y.; Sun, Y. Y. Physical Review B, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevB.56.2623	journal	August 1997
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Structural, electronic, and magneto-optical properties of YVO 3 Tsvetkov, A. A.; Mena, F. P.; van Loosdrecht, P. H. M. Physical Review B, Vol. 69, Issue 7 https://doi.org/10.1103/PhysRevB.69.075110	journal	February 2004
Development of the high-temperature phase of hexagonal manganites Lonkai, Th.; Tomuta, D. G.; Amann, U. Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134108	journal	April 2004
Ferroelectric transition in Y Mn O 3 from first principles Fennie, Craig J.; Rabe, Karin M. Physical Review B, Vol. 72, Issue 10 https://doi.org/10.1103/PhysRevB.72.100103	journal	September 2005
Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates Wan, Xiangang; Turner, Ari M.; Vishwanath, Ashvin Physical Review B, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevB.83.205101	journal	May 2011
Magnetic structure of hexagonal YMnO 3 and LuMnO 3 from a microscopic point of view Solovyev, I. V.; Valentyuk, M. V.; Mazurenko, V. V. Physical Review B, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevB.86.054407	journal	August 2012
Band-structure calculations for the 3 d transition metal oxides in G W Lany, Stephan Physical Review B, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevB.87.085112	journal	February 2013
Delicate balance between ferroelectricity and antiferroelectricity in hexagonal InMnO 3 Huang, F. -T.; Wang, X.; Oh, Y. S. Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184109	journal	May 2013
Three-dimensional Dirac semimetal and quantum transport in Cd 3 As 2 Wang, Zhijun; Weng, Hongming; Wu, Quansheng Physical Review B, Vol. 88, Issue 12 https://doi.org/10.1103/PhysRevB.88.125427	journal	September 2013
Topological nodal line semimetals with and without spin-orbital coupling Fang, Chen; Chen, Yige; Kee, Hae-Young Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081201	journal	August 2015
Drumhead surface states and topological nodal-line fermions in TlTaSe 2 Bian, Guang; Chang, Tay-Rong; Zheng, Hao Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.121113	journal	March 2016
Observation of topological nodal fermion semimetal phase in ZrSiS Neupane, Madhab; Belopolski, Ilya; Hosen, M. Mofazzel Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.201104	journal	May 2016
Ca 3 P 2 and other topological semimetals with line nodes and drumhead surface states Chan, Y. -H.; Chiu, Ching-Kai; Chou, M. Y. Physical Review B, Vol. 93, Issue 20 https://doi.org/10.1103/PhysRevB.93.205132	journal	May 2016
Ferromagnetic Weyl semimetal phase in a tetragonal structure Jin, Y. J.; Wang, R.; Chen, Z. J. Physical Review B, Vol. 96, Issue 20 https://doi.org/10.1103/PhysRevB.96.201102	journal	November 2017
Duality of Topological Defects in Hexagonal Manganites Huang, Fei-Ting; Wang, Xueyun; Griffin, Sinead M. Physical Review Letters, Vol. 113, Issue 26 https://doi.org/10.1103/PhysRevLett.113.267602	journal	December 2014
Topological Node-Line Semimetal and Dirac Semimetal State in Antiperovskite Cu 3 PdN Yu, Rui; Weng, Hongming; Fang, Zhong Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036807	journal	July 2015
Evidence of Topological Nodal-Line Fermions in ZrSiSe and ZrSiTe Hu, Jin; Tang, Zhijie; Liu, Jinyu Physical Review Letters, Vol. 117, Issue 1 https://doi.org/10.1103/PhysRevLett.117.016602	journal	June 2016
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Magnetic and Electric Phase Control in Epitaxial EuTiO 3 from First Principles Fennie, Craig J.; Rabe, Karin M. Physical Review Letters, Vol. 97, Issue 26 https://doi.org/10.1103/PhysRevLett.97.267602	journal	December 2006
Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO 3 Yu, Wing Chi; Zhou, Xiaoting; Chuang, Feng-Chuan Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/PhysRevMaterials.2.051201	journal	May 2018
Probing the Chiral Anomaly with Nonlocal Transport in Three-Dimensional Topological Semimetals Parameswaran, S. A.; Grover, T.; Abanin, D. A. Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031035	journal	September 2014
Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides Weng, Hongming; Fang, Chen; Fang, Zhong Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011029	journal	March 2015
Experimental Discovery of Weyl Semimetal TaAs Lv, B. Q.; Weng, H. M.; Fu, B. B. Physical Review X, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevX.5.031013	journal	July 2015
AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server Orobengoa, Danel; Capillas, Cesar; Aroyo, Mois I. Journal of Applied Crystallography, Vol. 42, Issue 5 https://doi.org/10.1107/S0021889809028064	journal	September 2009
Mode crystallography of distorted structures Perez-Mato, J. M.; Orobengoa, D.; Aroyo, M. I. Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue 5 https://doi.org/10.1107/S0108767310016247	journal	July 2010
MATERIALS SCIENCE: The Renaissance of Magnetoelectric Multiferroics Spaldin, N. A. Science, Vol. 309, Issue 5733 https://doi.org/10.1126/science.1113357	journal	July 2005
Discovery of a Three-Dimensional Topological Dirac Semimetal, Na3Bi Liu, Z. K.; Zhou, B.; Zhang, Y. Science, Vol. 343, Issue 6173 https://doi.org/10.1126/science.1245085	journal	January 2014
Discovery of a Weyl fermion semimetal and topological Fermi arcs Xu, S. -Y.; Belopolski, I.; Alidoust, N. Science, Vol. 349, Issue 6248 https://doi.org/10.1126/science.aaa9297	journal	July 2015
Magnetic structure of hexagonal YMnO3 and LuMnO3 from a microscopic point of view Solovyev, I. V.; Valentyuk, M. V.; Mazurenko, V. V. arXiv https://doi.org/10.48550/arxiv.1205.4478	text	January 2012
Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi Liu, Z. K.; Zhou, B.; Wang, Z. J. arXiv https://doi.org/10.48550/arxiv.1310.0391	text	January 2013
Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd$_3$As$_2$ Liang, Tian; Gibson, Quinn; Ali, Mazhar N. arXiv https://doi.org/10.48550/arxiv.1404.7794	text	January 2014
Weyl semimetal phase in non-centrosymmetric transition metal monophosphides Weng, Hongming; Fang, Chen; Fang, Zhong arXiv https://doi.org/10.48550/arxiv.1501.00060	text	January 2015
Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs Xu, Su-Yang; Belopolski, Ilya; Alidoust, Nasser arXiv https://doi.org/10.48550/arxiv.1502.03807	text	January 2015
Experimental discovery of Weyl semimetal TaAs Lv, B. Q.; Weng, H. M.; Fu, B. B. arXiv https://doi.org/10.48550/arxiv.1502.04684	text	January 2015
Topological Dirac Nodal Lines and Surface Charges in fcc Alkaline Earth Metals Hirayama, Motoaki; Okugawa, Ryo; Miyake, Takashi arXiv https://doi.org/10.48550/arxiv.1602.06501	text	January 2016
Topological Semimetals Predicted from First-principles Calculations Weng, Hongming; Dai, Xi; Fang, Zhong arXiv https://doi.org/10.48550/arxiv.1603.04744	text	January 2016
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng arXiv https://doi.org/10.48550/arxiv.1703.07789	text	January 2017
Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO$_3$ Yu, Wing Chi; Zhou, Xiaoting; Chuang, Feng-Chuan arXiv https://doi.org/10.48550/arxiv.1804.09389	text	January 2018
WannierTools: An open-source software package for novel topological materials Wu, QuanSheng; Zhang, ShengNan; Song, Hai-Feng Elsevier https://doi.org/10.5167/uzh-159719	text	January 2018

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