Weyl nodes and magnetostructural instability in antiperovskite Mn3ZnC

Teicher, S. M.  L.; Svenningsson, I. K.; Schoop, L. M.; Seshadri, R.

doi:10.1063/1.5129689

Title: Weyl nodes and magnetostructural instability in antiperovskite Mn₃ZnC

Journal Article · 11 December 2019 · APL Materials

DOI: https://doi.org/10.1063/1.5129689 · OSTI ID:1599424

^[1]; Svenningsson, I. K. ^[2];

^[3];

^[1]

Univ. of California, Santa Barbara, CA (United States)
Univ. of California, Santa Barbara, CA (United States); Chalmers Univ. of Technology, Göteborg (Sweden)
Princeton Univ., NJ (United States)

The room temperature ferromagnetic phase of the cubic antiperovskite Mn₃ZnC is suggested from first-principles calculation to be a nodal line Weyl semimetal. Features in the electronic structure that are the hallmark of a nodal line Weyl state—a large density of linear band crossings near the Fermi level—can also be interpreted as signatures of a structural and/or magnetic instability. Indeed, it is known that Mn₃ZnC undergoes transitions upon cooling from a paramagnetic to a cubic ferromagnetic state under ambient conditions and then further into a noncollinear ferrimagnetic tetragonal phase at a temperature between 250 K and 200 K. The existence of Weyl nodes and their destruction via structural and magnetic ordering are likely to be relevant to a range of magnetostructurally coupled materials.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: Chalmers University of Technology; IRES: Cooperative for Advanced Materials in Energy-Related Applications; National Science Foundation (NSF); Princeton Center for Complex Materials, a Materials Research Science and Engineering Center (MRSEC); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1599424

Journal Information:: APL Materials, Journal Name: APL Materials Journal Issue: 12 Vol. 7; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

References (79)

Electronic band structure and exchange coupling constants in ACr2X4 spinels Yaresko, A. N. arXiv https://doi.org/10.48550/arxiv.0710.2504	text	January 2007
Structural and Electronic Peierls Distortions in the Elements (B): The Antiferromagnetism of Chromium Decker, Andrea; Landrum, Gregory A.; Dronskowski, Richard Zeitschrift für anorganische und allgemeine Chemie, Vol. 628, Issue 1 https://doi.org/10.1002/1521-3749(200201)628:1<303::aid-zaac303>3.0.co;2-w	journal	January 2002
Chemically Tuning between Ferromagnetism and Antiferromagnetism by Combining Theory and Synthesis in Iron/Manganese Rhodium Borides Dronskowski, Richard; Korczak, Karol; Lueken, Heiko Angewandte Chemie International Edition, Vol. 41, Issue 14 https://doi.org/10.1002/1521-3773(20020715)41:14<2528::aid-anie2528>3.0.co;2-6	journal	July 2002
How Chemistry and Physics Meet in the Solid State Hoffmann, Roald Angewandte Chemie International Edition in English, Vol. 26, Issue 9 https://doi.org/10.1002/anie.198708461	journal	September 1987
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 34, Issue 29 https://doi.org/10.1002/jcc.23424	journal	September 2013
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 37, Issue 11 https://doi.org/10.1002/jcc.24300	journal	February 2016
Etudes par diffraction neutronique et RMN de ZnMn3C et GaMn3C0.935 Fruchart, D.; Bertaut, E. F.; Le Clerc, B. Journal of Solid State Chemistry, Vol. 8, Issue 2 https://doi.org/10.1016/0022-4596(73)90012-1	journal	October 1973
Field-induced transitions in intermetallic compounds Mn3GaC and Mn3ZnC Kaneko, T.; Kanomata, T.; Miura, S. Journal of Magnetism and Magnetic Materials, Vol. 70, Issue 1-3 https://doi.org/10.1016/0304-8853(87)90431-8	journal	December 1987
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
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
Lattice, magnetic and transport properties in antiperovskite compounds Wen, Yongchun; Wang, Cong; Sun, Ying Solid State Communications, Vol. 149, Issue 37-38 https://doi.org/10.1016/j.ssc.2009.06.009	journal	October 2009
Electronic structure calculations of solids using the WIEN2k package for material sciences Schwarz, K.; Blaha, P.; Madsen, G. K. H. Computer Physics Communications, Vol. 147, Issue 1-2 https://doi.org/10.1016/s0010-4655(02)00206-0	journal	August 2002
The M_N+1AX_N phases: A new class of solids: Thermodynamically stable nanolaminates Barsoum, Michel W. Progress in Solid State Chemistry, Vol. 28, Issue 1-4, p. 201-281 https://doi.org/10.1016/s0079-6786(00)00006-6	journal	January 2000
Microstructure control and tensile properties of three-phase alloys based on the E21 Co3AlC and B2 CoAl Kimura, Yoshisato; Mishima, Yoshinao; Liu, C. T. Intermetallics, Vol. 9, Issue 12 https://doi.org/10.1016/s0966-9795(01)00113-3	journal	December 2001
Berry Phases in Electronic Structure Theory Vanderbilt, David https://doi.org/10.1017/9781316662205		January 2018
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp202489s	journal	June 2011
Superconductivity in the non-oxide perovskite MgCNi3 He, T.; Huang, Q.; Ramirez, A. P. Nature, Vol. 411, Issue 6833 https://doi.org/10.1038/35075014	journal	May 2001
Superconductivity in the antiperovskite Dirac-metal oxide Sr3−xSnO Oudah, Mohamed; Ikeda, Atsutoshi; Hausmann, Jan Niklas Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13617	journal	December 2016
Classification of stable three-dimensional Dirac semimetals with nontrivial topology Yang, Bohm-Jung; Nagaosa, Naoto Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5898	journal	September 2014
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies Momeni, Ali; Rouhi, Kasra; Rajabalipanah, Hamid Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-24553-2	journal	April 2018
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
Lead palladium titanate: A room temperature nanoscale multiferroic thin film Mishra, K. K.; Instan, Alvaro A.; Kumari, Shalini Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-59961-w	journal	February 2020
Modèle pour la structure électronique des composés perovskites du manganèse Jardin, J. P.; Labbé, J. Journal de Physique, Vol. 36, Issue 12 https://doi.org/10.1051/jphys:0197500360120131700	journal	January 1975
Giant negative thermal expansion in antiperovskite manganese nitrides Hamada, T.; Takenaka, K. Journal of Applied Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.3540604	journal	April 2011
Berry phases in electronic structure theory Shore, K. Alan Contemporary Physics, Vol. 59, Issue 4 https://doi.org/10.1080/00107514.2018.1559235	journal	October 2018
XVII. The structure and properties of some ternary alloys of manganese, zinc and carbon Butters, R. G.; Myers, H. P. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 46, Issue 373 https://doi.org/10.1080/14786440208520557	journal	February 1955
Electronic band structures and magnetism of the cubic perovskite-type manganese compounds Mn ₃ MC (M=Zn,Ga,In,Sn) Motizuki, K.; Nagai, H. Journal of Physics C: Solid State Physics, Vol. 21, Issue 30 https://doi.org/10.1088/0022-3719/21/30/011	journal	October 1988
Highly convergent schemes for the calculation of bulk and surface Green functions Sancho, M. P. Lopez; Sancho, J. M. Lopez; Sancho, J. M. L. Journal of Physics F: Metal Physics, Vol. 15, Issue 4 https://doi.org/10.1088/0305-4608/15/4/009	journal	April 1985
The physics of the non-oxide perovskite superconductor MgCNi ₃ Mollah, S. Journal of Physics: Condensed Matter, Vol. 16, Issue 43 https://doi.org/10.1088/0953-8984/16/43/r01	journal	October 2004
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/physrevb.49.14251	journal	May 1994
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/physrevb.49.16223	journal	June 1994
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
Giant magnetoresistance in the intermetallic compound Mn 3 GaC Kamishima, K.; Goto, T.; Nakagawa, H. Physical Review B, Vol. 63, Issue 2 https://doi.org/10.1103/physrevb.63.024426	journal	December 2000
Electronic structure, noncollinear magnetism, and x-ray magnetic circular dichroism in the Mn 3 Zn C perovskite Antonov, V. N.; Harmon, B. N.; Yaresko, A. N. Physical Review B, Vol. 75, Issue 16 https://doi.org/10.1103/physrevb.75.165114	journal	April 2007
Fermi surface nesting and the origin of charge density waves in metals Johannes, M. D.; Mazin, I. I. Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/physrevb.77.165135	journal	April 2008
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding Medeiros, Paulo V. C.; Stafström, Sven; Björk, Jonas Physical Review B, Vol. 89, Issue 4 https://doi.org/10.1103/physrevb.89.041407	journal	January 2014
Topological crystalline insulators and Dirac octets in antiperovskites Hsieh, Timothy H.; Liu, Junwei; Fu, Liang Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/physrevb.90.081112	journal	August 2014
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven Physical Review B, Vol. 91, Issue 4 https://doi.org/10.1103/physrevb.91.041116	journal	January 2015
Chiral degeneracies and Fermi-surface Chern numbers in bcc Fe Gosálbez-Martínez, Daniel; Souza, Ivo; Vanderbilt, David Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/physrevb.92.085138	journal	August 2015
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
Survey of the class of isovalent antiperovskite alkaline-earth pnictide compounds Goh, Wen Fong; Pickett, Warren E. Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/physrevb.97.035202	journal	January 2018
Magnetoentropic signatures of skyrmionic phase behavior in FeGe Bocarsly, Joshua D.; Need, Ryan F.; Seshadri, Ram Physical Review B, Vol. 97, Issue 10 https://doi.org/10.1103/physrevb.97.100404	journal	March 2018
Magnetotransport in Sr 3 PbO antiperovskite Suetsugu, S.; Hayama, K.; Rost, A. W. Physical Review B, Vol. 98, Issue 11 https://doi.org/10.1103/physrevb.98.115203	journal	September 2018
Pseudo Dirac nodal sphere semimetal Wang, Jianfeng; Liu, Yizhou; Jin, Kyung-Hwan Physical Review B, Vol. 98, Issue 20 https://doi.org/10.1103/physrevb.98.201112	journal	November 2018
Two-dimensional Peierls instability via zone-boundary Dirac line nodes in layered perovskite oxides Park, Jin-Hong; Lee, Seung Hun; Kim, Choong H. Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195107	journal	May 2019
Fermi-level Dirac crossings in 4 d and 5 d cubic metal oxides: NaPd 3 O 4 and NaPt 3 O 4 Teicher, Samuel M. L.; Lamontagne, Leo K.; Schoop, Leslie M. Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195148	journal	May 2019
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
Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys Wang, Zhijun; Vergniory, M. G.; Kushwaha, S. Physical Review Letters, Vol. 117, Issue 23 https://doi.org/10.1103/physrevlett.117.236401	journal	November 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
The electronic properties of graphene Castro Neto, A. H.; Guinea, F.; Peres, N. M. R. Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162 https://doi.org/10.1103/revmodphys.81.109	journal	January 2009
Weyl and Dirac semimetals in three-dimensional solids Armitage, N. P.; Mele, E. J.; Vishwanath, Ashvin Reviews of Modern Physics, Vol. 90, Issue 1 https://doi.org/10.1103/revmodphys.90.015001	journal	January 2018
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/s0021889811038970	journal	October 2011
Discovery of topological Weyl fermion lines and drumhead surface states in a room temperature magnet Belopolski, Ilya; Manna, Kaustuv; Sanchez, Daniel S. Science, Vol. 365, Issue 6459 https://doi.org/10.1126/science.aav2327	journal	September 2019
NEW TYPE OF MAGNETIC TRANSITION IN Mn ₃ ZnC Brockhouse, B. N.; Myers, H. P. Canadian Journal of Physics, Vol. 35, Issue 3 https://doi.org/10.1139/p57-035	journal	March 1957
THE ELECTRICAL RESISTIVITY OF Mn ₃ ZnC BETWEEN 4.2° AND 630° K Swanson, M. L.; Friedberg, S. A. Canadian Journal of Physics, Vol. 39, Issue 10 https://doi.org/10.1139/p61-171	journal	October 1961
Magnetic Studies of the Metallic Perovskite-Type Compounds of Manganese Fruchart, D.; F. Bertaut, E. Journal of the Physical Society of Japan, Vol. 44, Issue 3 https://doi.org/10.1143/jpsj.44.781	journal	March 1978
Pressure Effect on the Magnetic Transition Temperatures in the Intermetallic Compounds Mn ₃ MC (M=Ga, Zn and Sn) Kaneko, Takejiro; Kanomata, Takeshi; Shirakawa, Kiwamu Journal of the Physical Society of Japan, Vol. 56, Issue 11 https://doi.org/10.1143/jpsj.56.4047	journal	November 1987
Three-Dimensional Dirac Electrons at the Fermi Energy in Cubic Inverse Perovskites: Ca ₃ PbO and Its Family Kariyado, Toshikaze; Ogata, Masao Journal of the Physical Society of Japan, Vol. 80, Issue 8 https://doi.org/10.1143/jpsj.80.083704	journal	August 2011
Low-Energy Effective Hamiltonian and the Surface States of Ca ₃ PbO Kariyado, Toshikaze; Ogata, Masao Journal of the Physical Society of Japan, Vol. 81, Issue 6 https://doi.org/10.1143/jpsj.81.064701	journal	June 2012
The Magnetocaloric Effect and Magnetic Refrigeration Near Room Temperature: Materials and Models Franco, V.; Blázquez, J. S.; Ingale, B. Annual Review of Materials Research, Vol. 42, Issue 1 https://doi.org/10.1146/annurev-matsci-062910-100356	journal	August 2012
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT Maintz, Stefan; Deringer, Volker Ludwig; Tchougréeff, Andrei L. RWTH Aachen University https://doi.org/10.18154/rwth-2017-01555	text	January 2016
On the Phase Relations and Structural and Magnetic Properties of the Stable Manganese Carbides Mn23C6, Mn5C2 and Mn7C3. Karen, P.; Fjellvåg, H.; Kjekshus, A. Acta Chemica Scandinavica, Vol. 45 https://doi.org/10.3891/acta.chem.scand.45-0549	journal	January 1991
The electronic properties of graphene Neto, A. H. Castro; Guinea, F.; Peres, N. M. R. arXiv https://doi.org/10.48550/arxiv.0709.1163	text	January 2007
Low-Energy Effective Hamiltonian and the Surface States of Ca_3PbO Kariyado, Toshikaze; Ogata, Masao arXiv https://doi.org/10.48550/arxiv.1202.2909	text	January 2012
Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator Medeiros, Paulo V. C.; Tsirkin, Stepan S.; Stafström, Sven arXiv https://doi.org/10.48550/arxiv.1409.5343	text	January 2014
Superconductivity in the antiperovskite Dirac-metal oxide Sr$_3$SnO Oudah, Mohamed; Ikeda, Atsutoshi; Hausmann, Jan Niklas arXiv https://doi.org/10.48550/arxiv.1604.06238	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
Weyl and Dirac Semimetals in Three Dimensional Solids Armitage, N. P.; Mele, E. J.; Vishwanath, Ashvin arXiv https://doi.org/10.48550/arxiv.1705.01111	text	January 2017
Survey of the class of isovalent antiperovskite alkaline earth-pnictide compounds Goh, Wen Fong; Pickett, Warren E. arXiv https://doi.org/10.48550/arxiv.1710.10716	text	January 2017
Magnetoentropic signatures of skyrmionic phase behavior in FeGe Bocarsly, Joshua D.; Need, Ryan F.; Seshadri, Ram arXiv https://doi.org/10.48550/arxiv.1802.09115	text	January 2018
Two-dimensional Peierls instability via zone boundary Dirac line nodes in layered perovskite oxides Park, Jin-Hong; Lee, Seung Hun; Kim, Choong H. arXiv https://doi.org/10.48550/arxiv.1808.06830	text	January 2018
Superconductivity in the non-oxide Perovskite MgCNi3 He, T.; Huang, Q.; Ramirez, A. P. arXiv https://doi.org/10.48550/arxiv.cond-mat/0103296	text	January 2001
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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