Computational discovery of ferromagnetic semiconducting single-layer CrSnTe3

Zhuang, Houlong L.; Xie, Yu; Kent, P. R. C.; Ganesh, P.

doi:10.1103/PhysRevB.92.035407

Title: Computational discovery of ferromagnetic semiconducting single-layer ${CrSnTe}_{3}$

Journal Article · Mon Jul 06 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.035407· OSTI ID:1190745

Zhuang, Houlong L. ^[1]; Xie, Yu ^[1]; Kent, P. R. C. ^[1]; Ganesh, P. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Despite many single-layer materials being reported in the past decade, few of them exhibit magnetism. Here we perform first-principles calculations using accurate hybrid density functional methods (HSE06) to predict that single-layer CrSnTe₃ (CST) is a ferromagnetic semiconductor, with band gaps of 0.9 and 1.2 eV for the majority and minority spin channels, respectively. We determine the Curie temperature as 170 K, significantly higher than that of single-layer CrSiTe₃ (90K) and CrGeTe₃ (130 K). This is due to the enhanced ionicity of the Sn-Te bond, which in turn increases the superexchange coupling between the magnetic Cr atoms. We further explore the mechanical and dynamical stability and strain response of this single-layer material for possible epitaxial growth. Lastly, our study provides an intuitive approach to understand and design novel single-layer magnetic semiconductors for a wide range of spintronics and energy applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; TG-DMR140067

OSTI ID:: 1190745

Alternate ID(s):: OSTI ID: 1198661

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 3; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 206 works

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References (39)

Graphene-Like Two-Dimensional Materials Xu, Mingsheng; Liang, Tao; Shi, Minmin Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798 https://doi.org/10.1021/cr300263a	journal	January 2013
A Genuine Two-Dimensional Ising Ferromagnet with Magnetically Driven Re-entrant Transition Kabbour, Houria; David, Rénald; Pautrat, Alain Angewandte Chemie International Edition, Vol. 51, Issue 47 https://doi.org/10.1002/anie.201205843	journal	October 2012
Magnetism in ultrathin film structures Vaz, C. A. F.; Bland, J. A. C.; Lauhoff, G. Reports on Progress in Physics, Vol. 71, Issue 5 https://doi.org/10.1088/0034-4885/71/5/056501	journal	April 2008
Absence of Ferromagnetism or Antiferromagnetism in One- or Two-Dimensional Isotropic Heisenberg Models Mermin, N. D.; Wagner, H. Physical Review Letters, Vol. 17, Issue 22 https://doi.org/10.1103/PhysRevLett.17.1133	journal	November 1966
Ordering, metastability and phase transitions in two-dimensional systems Kosterlitz, J M; Thouless, D J Journal of Physics C: Solid State Physics, Vol. 6, Issue 7, p. 1181-1203 https://doi.org/10.1088/0022-3719/6/7/010	journal	April 1973
Ferromagnetic two-dimensional crystals: Single layers of K $_{2}$ CuF $_{4}$ Sachs, B.; Wehling, T. O.; Novoselov, K. S. Physical Review B, Vol. 88, Issue 20 https://doi.org/10.1103/PhysRevB.88.201402	journal	November 2013
2D Ising-Like Ferromagnetic Behaviour for the Lamellar Cr ₂ Si ₂ Te ₆ Compound: A Neutron Scattering Investigation Carteaux, V.; Moussa, F.; Spiesser, M. Europhysics Letters (EPL), Vol. 29, Issue 3 https://doi.org/10.1209/0295-5075/29/3/011	journal	January 1995
Two-Dimensional Materials from Data Filtering and Ab Initio Calculations Lebègue, S.; Björkman, T.; Klintenberg, M. Physical Review X, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevX.3.031002	journal	July 2013
Ferromagnetism in MnX2 (X = S, Se) monolayers Kan, Min; Adhikari, Subash; Sun, Qiang Physical Chemistry Chemical Physics, Vol. 16, Issue 10 https://doi.org/10.1039/c3cp55146f	journal	January 2014
CrXTe ₃ (X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors Li, Xingxing; Yang, Jinlong Journal of Materials Chemistry C, Vol. 2, Issue 34 https://doi.org/10.1039/C4TC01193G	journal	January 2014
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
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
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
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
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Magnetic structure of the new layered ferromagnetic chromium hexatellurosilicate Cr2Si2Te6 Carteaux, V.; Ouvrard, G.; Grenier, J. C. Journal of Magnetism and Magnetic Materials, Vol. 94, Issue 1-2 https://doi.org/10.1016/0304-8853(91)90121-P	journal	March 1991
Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr ₂ Ge ₂ Te ₆ Carteaux, V.; Brunet, D.; Ouvrard, G. Journal of Physics: Condensed Matter, Vol. 7, Issue 1 https://doi.org/10.1088/0953-8984/7/1/008	journal	January 1995
Computational prediction and characterization of single-layer CrS ₂ Zhuang, Houlong L.; Johannes, Michelle D.; Blonsky, Michael N. Applied Physics Letters, Vol. 104, Issue 2 https://doi.org/10.1063/1.4861659	journal	January 2014
Phonon-phonon interactions in transition metals Chaput, Laurent; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094302	journal	September 2011
Lattice dynamics of layered MP $X_{3}$ ( M= Mn,Fe,Ni,Zn; X= S,Se) compounds Bernasconi, M.; Marra, G. L.; Benedek, G. Physical Review B, Vol. 38, Issue 17 https://doi.org/10.1103/PhysRevB.38.12089	journal	December 1988
Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$ Goodenough, John B. Physical Review, Vol. 100, Issue 2 https://doi.org/10.1103/PhysRev.100.564	journal	October 1955
Crystal Distortion in Magnetic Compounds Kanamori, Junjiro Journal of Applied Physics, Vol. 31, Issue 5 https://doi.org/10.1063/1.1984590	journal	May 1960
New Approach to the Theory of Superexchange Interactions Anderson, P. W. Physical Review, Vol. 115, Issue 1 https://doi.org/10.1103/PhysRev.115.2	journal	July 1959
Strain-engineered artificial atom as a broad-spectrum solar energy funnel Feng, Ji; Qian, Xiaofeng; Huang, Cheng-Wei Nature Photonics, Vol. 6, Issue 12 https://doi.org/10.1038/nphoton.2012.285	journal	November 2012
Bandgap Engineering of Strained Monolayer and Bilayer MoS₂ Conley, Hiram J.; Wang, Bin; Ziegler, Jed I. Nano Letters, Vol. 13, Issue 8, p. 3626-3630 https://doi.org/10.1021/nl4014748	journal	July 2013
Magnetocrystalline anisotropy energy in cubic Fe, Co, and Ni: Applicability of local-spin-density theory reexamined Halilov, S. V.; Perlov, A. Ya.; Oppeneer, P. M. Physical Review B, Vol. 57, Issue 16 https://doi.org/10.1103/PhysRevB.57.9557	journal	April 1998
Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet Zhou, Jian; Sun, Qiang Journal of the American Chemical Society, Vol. 133, Issue 38 https://doi.org/10.1021/ja204990j	journal	September 2011
Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications Deák, A.; Simon, E.; Balogh, L. Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.224401	journal	June 2014
Topological Defects and Misfit Strain in Magnetic Stripe Domains of Lateral Multilayers With Perpendicular Magnetic Anisotropy Hierro-Rodriguez, A.; Cid, R.; Vélez, M. Physical Review Letters, Vol. 109, Issue 11 https://doi.org/10.1103/PhysRevLett.109.117202	journal	September 2012
Self-consistent spin-wave theory of layered Heisenberg magnets Irkhin, V. Yu.; Katanin, A. A.; Katsnelson, M. I. Physical Review B, Vol. 60, Issue 2 https://doi.org/10.1103/PhysRevB.60.1082	journal	July 1999
A ferromagnetic insulating substrate for the epitaxial growth of topological insulators Ji, Huiwen; Stokes, R. A.; Alegria, L. D. Journal of Applied Physics, Vol. 114, Issue 11 https://doi.org/10.1063/1.4822092	journal	September 2013
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
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
A Genuine Two-Dimensional Ising Ferromagnet with Magnetically Driven Re-entrant Transition Kabbour, Houria; David, Rénald; Pautrat, Alain Angewandte Chemie, Vol. 124, Issue 47 https://doi.org/10.1002/ange.201205843	journal	October 2012
Phonon-phonon interactions in transition metals Chaput, Laurent; Togo, Atsushi; Tanaka, Isao arXiv https://doi.org/10.48550/arxiv.1103.0137	text	January 2011
Topological defects and misfit strain in magnetic stripe domains of lateral multilayers with perpendicular magnetic anisotropy Hierro-Rodriguez, A.; Cid, R.; Vélez, M. arXiv https://doi.org/10.48550/arxiv.1209.2281	text	January 2012
Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications Deák, A.; Simon, E.; Balogh, L. arXiv https://doi.org/10.48550/arxiv.1403.2904	text	January 2014

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Title: Computational discovery of ferromagnetic semiconducting single-layer ${CrSnTe}_{3}$