Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

Sivadas, Nikhil; Daniels, Matthew W.; Swendsen, Robert H.; Okamoto, Satoshi; Xiao, Di

doi:10.1103/PhysRevB.91.235425

Magnetic ground state of semiconducting transition-metal trichalcogenide monolayers

Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.235425· OSTI ID:1185963

Sivadas, Nikhil ^[1]; Daniels, Matthew W. ^[1]; Swendsen, Robert H. ^[1]; Okamoto, Satoshi ^[2]; Xiao, Di ^[1]

Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Layered transition-metal trichalcogenides with the chemical formula ABX₃ have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we investigate the magnetic ground states of monolayers of Mn- and Cr-based semiconducting trichalcogenides.We show that the second and third nearest-neighbor exchange interactions (J₂ and J₃) between magnetic ions, which have been largely overlooked in previous theoretical studies, are crucial in determining the magnetic ground state. Specifically, we find that monolayer CrSiTe₃ is an antiferromagnet with a zigzag spin texture due to significant contribution from J₃, whereas CrGeTe₃ is a ferromagnet with a Curie temperature of 106 K. Monolayers of Mn compounds (MnPS₃ and MnPSe₃) always show antiferromagnetic N eel order. We identify the physical origin of various exchange interactions, and demonstrate that strain can be an effective knob for tuning the magnetic properties. Possible magnetic ordering in the bulk is also discussed. In conclusion, our study suggests that ABX₃ can be a promising platform to explore two-dimensional magnetic phenomena.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Air Force Office of Scientific Research

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185963

Alternate ID(s):: OSTI ID: 1184889

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 23 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Antiferromagnetic coupling of van der Waals ferromagnetic Fe ₃ GeTe ₂ Kim, Dongseuk; Park, Sijin; Lee, Jinhwan Nanotechnology, Vol. 30, Issue 24 https://doi.org/10.1088/1361-6528/ab0a37	journal	March 2019
Electrically tunable exchange splitting in bilayer graphene on monolayer Cr ₂ X ₂ Te ₆ with X = Ge, Si, and Sn Zollner, Klaus; Gmitra, Martin; Fabian, Jaroslav New Journal of Physics, Vol. 20, Issue 7 https://doi.org/10.1088/1367-2630/aace51	journal	July 2018
Super-exchange theory for polyvalent anion magnets Zhang, Fang; Kong, You-Chao; Pang, Rui New Journal of Physics, Vol. 21, Issue 5 https://doi.org/10.1088/1367-2630/ab1ee4	journal	May 2019
Magneto-elastic coupling in a potential ferromagnetic 2D atomic crystal Tian, Yao; Gray, Mason J.; Ji, Huiwen 2D Materials, Vol. 3, Issue 2 https://doi.org/10.1088/2053-1583/3/2/025035	journal	June 2016
Raman spectroscopy of atomically thin two-dimensional magnetic iron phosphorus trisulfide (FePS ₃ ) crystals Wang, Xingzhi; Du, Kezhao; Fredrik Liu, Yu Yang 2D Materials, Vol. 3, Issue 3 https://doi.org/10.1088/2053-1583/3/3/031009	journal	August 2016
Electric field effect in multilayer Cr ₂ Ge ₂ Te ₆ : a ferromagnetic 2D material Xing, Wenyu; Chen, Yangyang; Odenthal, Patrick M. 2D Materials, Vol. 4, Issue 2 https://doi.org/10.1088/2053-1583/aa7034	journal	May 2017
On the origin of magnetic anisotropy in two dimensional CrI ₃ Lado, J. L.; Fernández-Rossier, J. 2D Materials, Vol. 4, Issue 3 https://doi.org/10.1088/2053-1583/aa75ed	journal	June 2017
Electronic structure and magnetic properties of few-layer Cr ₂ Ge ₂ Te ₆ : the key role of nonlocal electron–electron interaction effects Menichetti, Guido; Calandra, Matteo; Polini, Marco 2D Materials, Vol. 6, Issue 4 https://doi.org/10.1088/2053-1583/ab2f06	journal	September 2019
First-principles design of spintronics materials Li, Xingxing; Yang, Jinlong National Science Review, Vol. 3, Issue 3 https://doi.org/10.1093/nsr/nww026	journal	April 2016
Electrical Control of Magnetic Behavior and Valley Polarization of Monolayer Antiferromagnetic Mn P Se 3 on an Insulating Ferroelectric Substrate from First Principles Pei, Qi; Mi, Wenbo Physical Review Applied, Vol. 11, Issue 1 https://doi.org/10.1103/physrevapplied.11.014011	journal	January 2019
Strain-Induced Room-Temperature Ferromagnetic Semiconductors with Large Anomalous Hall Conductivity in Two-Dimensional Cr 2 Ge 2 Se 6 Dong, Xue-Juan; You, Jing-Yang; Gu, Bo Physical Review Applied, Vol. 12, Issue 1 https://doi.org/10.1103/physrevapplied.12.014020	journal	July 2019
Magnetic anisotropy of the two-dimensional ferromagnetic insulator MnBi 2 Te 4 Li, Yang; Jiang, Zeyu; Li, Jiaheng Physical Review B, Vol. 100, Issue 13 https://doi.org/10.1103/physrevb.100.134438	journal	October 2019
First-principles studies of spin-phonon coupling in monolayer C r 2 G e 2 T e 6 Zhang, B. H.; Hou, Y. S.; Wang, Z. Physical Review B, Vol. 100, Issue 22 https://doi.org/10.1103/physrevb.100.224427	journal	December 2019
Magnetic correlations in the quasi-two-dimensional semiconducting ferromagnet CrSiTe 3 Williams, T. J.; Aczel, A. A.; Lumsden, M. D. Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/physrevb.92.144404	journal	October 2015
Robust quantum anomalous Hall effect in graphene-based van der Waals heterostructures Zhang, Jiayong; Zhao, Bao; Yao, Yugui Physical Review B, Vol. 92, Issue 16 https://doi.org/10.1103/physrevb.92.165418	journal	October 2015
Magnetic structure and phase stability of the van der Waals bonded ferromagnet Fe 3 − x GeTe 2 May, Andrew F.; Calder, Stuart; Cantoni, Claudia Physical Review B, Vol. 93, Issue 1 https://doi.org/10.1103/physrevb.93.014411	journal	January 2016
Electronic correlations in monolayer VS 2 Isaacs, Eric B.; Marianetti, Chris A. Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/physrevb.94.035120	journal	July 2016
Electronic and magnetic properties of single-layer M P X 3 metal phosphorous trichalcogenides Chittari, Bheema Lingam; Park, Youngju; Lee, Dongkyu Physical Review B, Vol. 94, Issue 18 https://doi.org/10.1103/physrevb.94.184428	journal	November 2016
Density functional theory study of bulk and single-layer magnetic semiconductor CrPS 4 Zhuang, Houlong L.; Zhou, Jia Physical Review B, Vol. 94, Issue 19 https://doi.org/10.1103/physrevb.94.195307	journal	November 2016
Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe 3 McGuire, Michael A.; Garlea, V. Ovidiu; Kc, Santosh Physical Review B, Vol. 95, Issue 14 https://doi.org/10.1103/physrevb.95.144421	journal	April 2017
Tricritical behavior of the two-dimensional intrinsically ferromagnetic semiconductor CrGeTe 3 Lin, G. T.; Zhuang, H. L.; Luo, X. Physical Review B, Vol. 95, Issue 24 https://doi.org/10.1103/physrevb.95.245212	journal	June 2017
Critical behavior of quasi-two-dimensional semiconducting ferromagnet Cr 2 Ge 2 Te 6 Liu, Yu; Petrovic, C. Physical Review B, Vol. 96, Issue 5 https://doi.org/10.1103/physrevb.96.054406	journal	August 2017
Critical behavior of the quasi-two-dimensional weak itinerant ferromagnet trigonal chromium telluride Cr 0.62 Te Liu, Yu; Petrovic, C. Physical Review B, Vol. 96, Issue 13 https://doi.org/10.1103/physrevb.96.134410	journal	October 2017
Critical behavior of the van der Waals bonded ferromagnet Fe 3 − x GeTe 2 Liu, Yu; Ivanovski, V. N.; Petrovic, C. Physical Review B, Vol. 96, Issue 14 https://doi.org/10.1103/physrevb.96.144429	journal	October 2017
Three-dimensional magnetic critical behavior in CrI 3 Liu, Yu; Petrovic, C. Physical Review B, Vol. 97, Issue 1 https://doi.org/10.1103/physrevb.97.014420	journal	January 2018
Strong magnetization and Chern insulators in compressed graphene / CrI 3 van der Waals heterostructures Zhang, Jiayong; Zhao, Bao; Zhou, Tong Physical Review B, Vol. 97, Issue 8 https://doi.org/10.1103/physrevb.97.085401	journal	February 2018
Large magneto-optical effects and magnetic anisotropy energy in two-dimensional Cr 2 Ge 2 Te 6 Fang, Yimei; Wu, Shunqing; Zhu, Zi-Zhong Physical Review B, Vol. 98, Issue 12 https://doi.org/10.1103/physrevb.98.125416	journal	September 2018
Critical behavior of the single-crystalline van der Waals bonded ferromagnet Cr 2 Ge 2 Te 6 Liu, Wei; Dai, Yuhui; Yang, Yu-E Physical Review B, Vol. 98, Issue 21 https://doi.org/10.1103/physrevb.98.214420	journal	December 2018
Magnetic anisotropy and spin-polarized two-dimensional electron gas in the van der Waals ferromagnet Cr 2 Ge 2 Te 6 Zeisner, J.; Alfonsov, A.; Selter, S. Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165109	journal	April 2019
Spin Nernst Effect of Magnons in Collinear Antiferromagnets Cheng, Ran; Okamoto, Satoshi; Xiao, Di Physical Review Letters, Vol. 117, Issue 21 https://doi.org/10.1103/physrevlett.117.217202	journal	November 2016
Gate-Controllable Magneto-optic Kerr Effect in Layered Collinear Antiferromagnets Sivadas, Nikhil; Okamoto, Satoshi; Xiao, Di Physical Review Letters, Vol. 117, Issue 26 https://doi.org/10.1103/physrevlett.117.267203	journal	December 2016
Charge-Spin Correlation in van der Waals Antiferromagnet NiPS 3 Kim, So Yeun; Kim, Tae Yun; Sandilands, Luke J. Physical Review Letters, Vol. 120, Issue 13 https://doi.org/10.1103/physrevlett.120.136402	journal	March 2018
Linear Magnetoelectric Phase in Ultrathin MnPS 3 Probed by Optical Second Harmonic Generation Chu, Hao; Roh, Chang Jae; Island, Joshua O. Physical Review Letters, Vol. 124, Issue 2 https://doi.org/10.1103/physrevlett.124.027601	journal	January 2020
Magnetic behavior and spin-lattice coupling in cleavable van der Waals layered CrCl 3 crystals McGuire, Michael A.; Clark, Genevieve; Kc, Santosh Physical Review Materials, Vol. 1, Issue 1 https://doi.org/10.1103/physrevmaterials.1.014001	journal	June 2017
Systematic search for two-dimensional ferromagnetic materials Zhu, Yu; Kong, Xianghua; Rhone, Trevor David Physical Review Materials, Vol. 2, Issue 8 https://doi.org/10.1103/physrevmaterials.2.081001	journal	August 2018
Direct transition of a HfGeTe4 ternary transition-metal chalcogenide monolayer with a zigzag van der Waals gap Saito, Yuta; Robertson, John Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.34196	text	January 2018
Very large tunneling magnetoresistance in layered magnetic semiconductor CrI3 Wang, Zhe; Gutiérrez-Lezama, Ignacio; Ubrig, Nicolas ETH Zurich https://doi.org/10.3929/ethz-b-000275019	text	January 2018
Robust Intrinsic Ferromagnetism and Half Semiconductivity in Stable Two-Dimensional Single-Layer Chromium Trihalides Zhang, Wei-Bing; Qu, Qian; Zhu, Peng arXiv https://doi.org/10.48550/arxiv.1507.07275	text	January 2015
Gate-controllable magneto-optic Kerr effect in layered collinear antiferromagnets Sivadas, Nikhil; Okamoto, Satoshi; Xiao, Di arXiv https://doi.org/10.48550/arxiv.1607.02156	text	January 2016
Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efren arXiv https://doi.org/10.48550/arxiv.1703.05892	text	January 2017
On the origin of magnetic anisotropy in two dimensional CrI$_3$ Lado, J. L.; Fernández-Rossier, J. arXiv https://doi.org/10.48550/arxiv.1704.03849	text	January 2017
Effect of Coulomb Interactions on the Electronic and Magnetic Properties of Two-Dimensional CrSiTe$_3$ and CrGeTe$_3$ Materials Kang, Sungmo; Kang, Seungjin; Yu, Jaejun arXiv https://doi.org/10.48550/arxiv.1807.10686	text	January 2018
Long Range Intrinsic Ferromagnetism in Two Dimensional Materials and Dissipationless Future Technologies Shabbir, Babar; Nadeem, Muhammad; Dai, Zhigao arXiv https://doi.org/10.48550/arxiv.1810.09053	text	January 2018
Electronic structure and magnetic properties of few-layer Cr$_2$Ge$_2$Te$_6$: the key role of nonlocal electron-electron interaction effects Menichetti, Guido; Calandra, Matteo; Polini, Marco arXiv https://doi.org/10.48550/arxiv.1904.10993	text	January 2019
Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS$_3$ Ren, Yulu; Ge, Yanfeng; Wan, Wenhui arXiv https://doi.org/10.48550/arxiv.1906.07396	text	January 2019
Thickness-dependent magnetic order in CrI$_3$ single crystals Liu, Yu; Wu, Lijun; Tong, Xiao arXiv https://doi.org/10.48550/arxiv.1908.09969	text	January 2019

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