First-principles prediction of spin-polarized multiple dirac rings in manganese fluoride

Article

Jiao, Yalong, Ma, Fengxian, Zhang, Chunmei, Bell, John, Sanvito, Stefano and Du, Aijun. 2017. "First-principles prediction of spin-polarized multiple dirac rings in manganese fluoride." Physical Review Letters. 119 (1). https://doi.org/10.1103/PhysRevLett.119.016403
Article Title

First-principles prediction of spin-polarized multiple dirac rings in manganese fluoride

ERA Journal ID1019
Article CategoryArticle
AuthorsJiao, Yalong (Author), Ma, Fengxian (Author), Zhang, Chunmei (Author), Bell, John (Author), Sanvito, Stefano (Author) and Du, Aijun (Author)
Journal TitlePhysical Review Letters
Journal Citation119 (1)
Article Number016403
Number of Pages6
Year2017
Place of PublicationUnited States
ISSN0031-9007
1079-7114
1092-0145
Digital Object Identifier (DOI)https://doi.org/10.1103/PhysRevLett.119.016403
Web Address (URL)https://www.scopus.com/inward/record.uri?eid=2-s2.0-85022211717&doi=10.1103%2fPhysRevLett.119.016403&partnerID=40&md5=c550480a5b4154009aa63e94c839ad36
Abstract

Spin-polarized materials with Dirac features have sparked great scientific interest due to their potential applications in spintronics. But such a type of structure is very rare and none has been fabricated. Here, we investigate the already experimentally synthesized manganese fluoride (MnF3) as a novel spin-polarized Dirac material by using first-principles calculations. MnF3 exhibits multiple Dirac cones in one spin orientation, while it behaves like a large gap semiconductor in the other spin channel. The estimated Fermi velocity for each cone is of the same order of magnitude as that in graphene. The 3D band structure further reveals that MnF3 possesses rings of Dirac nodes in the Brillouin zone. Such a spin-polarized multiple Dirac ring feature is reported for the first time in an experimentally realized material. Moreover, similar band dispersions can be also found in other transition metal fluorides (e.g., CoF3, CrF3, and FeF3). Our results highlight a new interesting single-spin Dirac material with promising applications in spintronics and information technologies.

Keywordscalculations; fluorine compounds; magnetoelectronics; manganese; transition metal compounds
ANZSRC Field of Research 2020400499. Chemical engineering not elsewhere classified
401605. Functional materials
Public Notes

File reproduced in accordance with the copyright policy of the publisher/author.

Byline AffiliationsQueensland University of Technology
Trinity College, Ireland
Institution of OriginUniversity of Southern Queensland
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Liu, Qian, Wang, Yang, Kohara, Akihiro, Matsumoto, Hidetoshi, Manzhos, Sergei, Feron, Krishna, Bottle, Steven E., Bell, John, Michinobu, Tsuyoshi and Sonar, Prashant. 2020. "Tuning the charge carrier polarity of organic transistors by varying the electron affinity of the flanked units in diketopyrrolopyrrole-based copolymers." Advanced Functional Materials. 30 (7). https://doi.org/10.1002/adfm.201907452
Naphthalene flanked diketopyrrolopyrrole: A new DPP family member and its comparative optoelectronic properties with thiophene- and furan- flanked DPP counterparts
Liu, Qian, Sun, Huabin, Ponnappa, Supreetha Paleyanda, Feron, Krishna, Manzhos, Sergei, Jones, Michael W.M., Bottle, Steven E., Bell, John, Noh, Yong-Young and Sonar, Prashant. 2019. "Naphthalene flanked diketopyrrolopyrrole: A new DPP family member and its comparative optoelectronic properties with thiophene- and furan- flanked DPP counterparts." Organic Electronics. 74, pp. 290-298. https://doi.org/10.1016/j.orgel.2019.07.017
Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors
Liu, Qian, Sun, Huabin, Blaikie, Chula, Caporale, Chiara, Manzhos, Sergei, Feron, Krishna, MacLeod, Jennifer M., Massi, Massimiliano, Bottle, Steven E., Bell, John, Noh, Yong-Young and Sonar, Prashant. 2018. "Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors." New Journal of Chemistry: a journal for new directions in chemistry. 42 (15), pp. 12374-12385. https://doi.org/10.1039/c8nj01453a
High density mechanical energy storage with carbon nanothread bundle
Zhan, Haifei, Zhang, Gang, Bell, John M., Tan, Vincent B. C. and Gu, Yuantong. 2020. "High density mechanical energy storage with carbon nanothread bundle." Nature Communications. 11 (1). https://doi.org/10.1038/s41467-020-15807-7
Synergistic use of pyridine and selenophene in a diketopyrrolopyrrole-based conjugated polymer enhances the electron mobility in organic transistors
Liu, Qian, Kumagai, Shohei, Manzhos, Sergei, Chen, Yingqian, Angunawela, Indunil, Nahid, Masrur Morshed, Feron, Krishna, Bottle, Steven E, Bell, John, Ade, Harald, Takeya, Jun and Sonar, Prashant. 2020. "Synergistic use of pyridine and selenophene in a diketopyrrolopyrrole-based conjugated polymer enhances the electron mobility in organic transistors." Advanced Functional Materials. 34 (1). https://doi.org/10.1002/adfm.202000489
Oriented graphenes from plasma-reformed coconut oil for supercapacitor electrodes
Kumar, Shailesh, Martin, Phil, Bendavid, Avi, Bell, John and Ostrikov, Kostya (Ken). 2019. "Oriented graphenes from plasma-reformed coconut oil for supercapacitor electrodes." Nanomaterials. 9 (12). https://doi.org/10.3390/nano9121679
Predicting single-layer technetium dichalcogenides (TcX2, X = S, Se) with promising applications in photovoltaics and photocatalysis
Jiao, Yalong, Zhou, Liujiang, Ma, Fengxian, Gao, Guoping, Kou, Liangzhi, Bell, John, Sanvito, Stefano and Du, Aijun. 2016. "Predicting single-layer technetium dichalcogenides (TcX2, X = S, Se) with promising applications in photovoltaics and photocatalysis." ACS Applied Materials and Interfaces. 8 (8), pp. 5385-5392. https://doi.org/10.1021/acsami.5b12606
Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction
Jiao, Yalong, Ma, Fengxian, Zhou, Liujiang, Ng, Yun Hau, Bell, John, Tretiak, Sergei and Du, Aijun. 2018. "Ab initio study of two-dimensional PdPS as an ideal light harvester and promising catalyst for hydrogen evolution reaction." Materials Today Energy. 7, pp. 136-140. https://doi.org/10.1016/j.mtener.2018.01.005
Strain mediated bandgap reduction, light spectrum broadening, and carrier mobility enhancement of methylammonium lead/tin iodide perovskites
Jiao, Yalong, Ma, Fengxian, Wang, Hongxia, Bell, John and Du, Aijun. 2017. "Strain mediated bandgap reduction, light spectrum broadening, and carrier mobility enhancement of methylammonium lead/tin iodide perovskites." Particle and Particle Systems Characterization. 34 (4). https://doi.org/10.1002/ppsc.201600288
Two-dimensional boron hydride sheets: High stability, massless dirac fermions, and excellent mechanical properties
Jiao, Yalong, Ma, Fengxian, Bell, John, Bilic, Ante and Du, Aijun. 2016. "Two-dimensional boron hydride sheets: High stability, massless dirac fermions, and excellent mechanical properties." Angewandte Chemie. 55 (35), pp. 10292-10295. https://doi.org/10.1002/anie.201604369
Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells
Do, Thu-Trang, Subbiah, Jegadesan, Manzhos, Sergei, Jones, David J, Bell, John M and Sonar, Prashant. 2018. "Phthalimide and naphthalimide: Effect of end-capping groups on molecular properties and photovoltaic performance of 9-fluorenone based acceptors for organic solar cells." Organic Electronics. 62, pp. 12-20. https://doi.org/10.1016/j.orgel.2018.06.040
Molecular engineering strategy for high efficiency fullerene-free organic solar cells using conjugated 1,8-naphthalimide and fluorenone building blocks
Do, Thu Trang, Pham, Hong Duc, Manzhos, Sergei, Bell, John M and Sonar, Prashant. 2017. "Molecular engineering strategy for high efficiency fullerene-free organic solar cells using conjugated 1,8-naphthalimide and fluorenone building blocks." ACS Applied Materials and Interfaces. 9 (20), pp. 16967-16976. https://doi.org/10.1021/acsami.6b16395
Vinylene and benzo[c] [1,2,5]thiadiazole: Effect of the pi-spacer unit on the properties of bis(2-oxoindolin-3-ylidene)-benzodifuran-dione containing polymers for n-channel organic field-effect transistors
Do, Thu Trang, Patil, Basanagouda B, Singh, Samarendra P, Yambem, Soniya D, Feron, Krishna, Ostrikov, Kostya (Ken), Bell, John M and Sonar, Prashant. 2018. "Vinylene and benzo[c] [1,2,5]thiadiazole: Effect of the pi-spacer unit on the properties of bis(2-oxoindolin-3-ylidene)-benzodifuran-dione containing polymers for n-channel organic field-effect transistors." RSC Advances: an international journal to further the chemical sciences. 8 (68), pp. 38919-38928. https://doi.org/10.1039/c8ra08890j
Indenofluorene-based-copolymers: Influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices
Do, Thu-Trang, Matsuki, Keiichiro, Sakanoue, Tomo, Wong, Fu-Lung, Manzhos, Sergei, Lee, Chun-Sing, Bell, John, Takenobu, Taishi and Sonar, Prashant. 2019. "Indenofluorene-based-copolymers: Influence of electron-deficient benzothiadiazole (BT) and benzooxadiazole (BO) moieties on light emitting devices." Organic Electronics. 70, pp. 14-24. https://doi.org/10.1016/j.orgel.2019.03.050
Microstructure and mechanical properties of titanium/steel bimetallic joints
Chu, Qiaoling, Bai, Ruixiang, Zhang, Min, Li, Jihong, Lei, Zhenkun, Hu, Ning, Bell, John M and Yan, Cheng. 2017. "Microstructure and mechanical properties of titanium/steel bimetallic joints." Materials Characterization. 132, pp. 330-337. https://doi.org/10.1016/j.matchar.2017.08.025
Correction: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors (New Journal of Chemistry (2018) 42 (12374–12385) DOI: 10.1039/C8NJ01453A)
Liu, Qian, Sun, Huabin, Blaikie, Chula, Caporale, Chiara, Manzhos, Sergei, Feron, Krishna, MacLeod, Jennifer M., Massi, Massimiliano, Bottle, Steven E., Bell, John, Noh, Yong-Young and Sonar, Prashant. 2018. "Correction: Naphthalene flanked diketopyrrolopyrrole based organic semiconductors for high performance organic field effect transistors (New Journal of Chemistry (2018) 42 (12374–12385) DOI: 10.1039/C8NJ01453A)." New Journal of Chemistry: a journal for new directions in chemistry. 42 (19), p. 16384. https://doi.org/10.1039/C8NJ90083C
Benefit assessment of battery plus solar for customers and the grid
Boulaire, Fanny, Narimani, Afsaneh, Bell, John, Drogemuller, Robin, Vine, Desley, Buys, Laurie and Walker, Geoffrey. 2019. "Benefit assessment of battery plus solar for customers and the grid." Energy Strategy Reviews. 26. https://doi.org/10.1016/j.esr.2019.100372
Atypical defect motions in brittle layered sodium titanate nanowires
Bo, Arixin, Chen, Kai, Pickering, Edmund, Zhan, Haifei, Bell, John, Du, Aijun, Zhang, Yongqiang, Wang, Xiaoguang, Zhu, Huaiyong, Shan, Zhiwei and Gu, Yuantong. 2018. "Atypical defect motions in brittle layered sodium titanate nanowires." Journal of Physical Chemistry Letters. 9 (20), pp. 6052-6059. https://doi.org/10.1021/acs.jpclett.8b02349
Building energy optimisation under uncertainty using ACOMV algorithm
Bamdad, Keivan, Cholette, Michael E, Guan, Lisa and Bell, John. 2018. "Building energy optimisation under uncertainty using ACOMV algorithm." Energy and Buildings. 167, pp. 322-333. https://doi.org/10.1016/j.enbuild.2018.02.053
Ant colony algorithm for building energy optimisation problems and comparison with benchmark algorithms
Bamdad, Keivan, Cholette, Michael E, Guan, Lisa and Bell, John. 2017. "Ant colony algorithm for building energy optimisation problems and comparison with benchmark algorithms." Energy and Buildings. 154, pp. 404-414. https://doi.org/10.1016/j.enbuild.2017.08.071
Low hysteresis perovskite solar cells using an electron-beam evaporated WO3-x thin film as the electron transport layer
Ali, Fawad, Pham, Ngoc Duy, Fan, Lijuan, Tiong, Vincent, Ostrikov, Ken, Bell, John M., Wang, Hongxia and Tesfamichael, Tuquabo. 2019. "Low hysteresis perovskite solar cells using an electron-beam evaporated WO3-x thin film as the electron transport layer." ACS Applied Energy Materials. 2 (8), pp. 5456-5464. https://doi.org/10.1021/acsaem.9b00547
Tuning the amount of oxygen vacancies in sputter-deposited SnOx films for enhancing the performance of perovskite solar cells
Ali, Fawad, Pham, Ngoc Duy, Bradford, H. Jonathan, Khoshsirat, Nima, Ostrikov, Ken, Bell, John M, Wang, Hongxia and Tesfamichael, Tuquabo. 2018. "Tuning the amount of oxygen vacancies in sputter-deposited SnOx films for enhancing the performance of perovskite solar cells." ChemSusChem: chemistry and sustainability, energy and materials. 11 (18), pp. 3096-3103. https://doi.org/10.1002/cssc.201801541
Stretchable respiration sensors: Advanced designs and multifunctional platforms for wearable physiological monitoring
Dinh, Toan, Nguyen, Thanh, Phan, Hoang-Phuong, Nguyen, Nam-Trung, Dao, Dzung Viet and Bell, John. 2020. "Stretchable respiration sensors: Advanced designs and multifunctional platforms for wearable physiological monitoring." Biosensors and Bioelectronics. 166. https://doi.org/10.1016/j.bios.2020.112460
Metal-free graphene/boron nitride heterointerface for CO2 reduction: Surface curvature controls catalytic activity and selectivity
Mao, Xin, Wijethunge, Dimuthu, Zhang, Lei, Wang, Sufan, Yan, Cheng, Zhu, Zhonghua and Du, Aijun. 2020. "Metal-free graphene/boron nitride heterointerface for CO2 reduction: Surface curvature controls catalytic activity and selectivity." Ecomat. 2 (1). https://doi.org/10.1002/eom2.12013
Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor
Mao, Mao, Tang, Cheng, He, Tianwei, Wijethunge, Dimuthu, Yan, Cheng, Zhu, Zhonghua and Du, Aijun. 2020. "Computational screening of MN 4 (M= Ti–Cu) based metal organic frameworks for CO 2 reduction using the d-band centre as a descriptor." Nanoscale. 12 (10), pp. 6188-6194. https://doi.org/10.1039/C9NR09529B
Bandstructure engineering in 2D materials using Ferroelectric materials
Wijethunge, Dimuthu, Tang, Cheng, Zhang, Chunmei, Zhang, Lei, Mao, Xin and Du, Aijun. 2020. "Bandstructure engineering in 2D materials using Ferroelectric materials." Applied Surface Science. 513. https://doi.org/10.1016/j.apsusc.2020.145817
Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching
Wijethunge, Dimuthu, Zhang, Lei, Tang, Cheng and Du, Aijun. 2020. "Tuning band alignment and optical properties of 2D van der Waals heterostructure via ferroelectric polarization switching." Frontiers of Physics. 15. https://doi.org/10.1007/s11467-020-0987-z
Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5
Liu, Yanwen, Yuan, Xiang, Zhang, Cheng, Jin, Zhao, Narayan, Awadhesh, Luo, Chen, Chen, Zhigang, Yang, Lei, Zou, Jin, Wu, Xing, Sanvito, Stefano, Xia, Zhengcai, Li, Liang, Wang, Zhong and Xiu, Faxian. 2016. "Zeeman splitting and dynamical mass generation in Dirac semimetal ZrTe5." Nature Communications. 7 (12516), pp. 1-9. https://doi.org/10.1038/ncomms12516
Vertically-aligned carbon nanotube membranes for hydrogen separation
Ge, Lei, Wang, Li, Du, Aijun, Hou, Meng, Rudolph, Victor and Zhu, Zhonghua. 2012. "Vertically-aligned carbon nanotube membranes for hydrogen separation." RSC Advances: an international journal to further the chemical sciences. 2 (12), pp. 5329-5336. https://doi.org/10.1039/c2ra00031h
Enhanced hydrogen separation by vertically-aligned carbon nanotube membranes with zeolite imidazolate frameworks as a selective layer
Ge, Lei, Du, Aijun, Hou, Meng, Rudolph, Victor and Zhu, Zhonghua. 2012. "Enhanced hydrogen separation by vertically-aligned carbon nanotube membranes with zeolite imidazolate frameworks as a selective layer." RSC Advances: an international journal to further the chemical sciences. 2 (31), pp. 11793-11800. https://doi.org/10.1039/c2ra21460a
Porous polyethersulfone-supported zeolitic imidazolate framework membranes for hydrogen separation
Ge, Lei, Zhou, Wei, Du, Aijun and Zhu, Zhonghua. 2012. "Porous polyethersulfone-supported zeolitic imidazolate framework membranes for hydrogen separation." The Journal of Physical Chemistry C: Energy, Materials, and Catalysis. 116 (24), pp. 13264-13270. https://doi.org/10.1021/jp3035105
Strained graphitic carbon nitride for hydrogen purification
de Silva, S. W., Du, A., Senadeera, W. and Gu, Y.. 2017. "Strained graphitic carbon nitride for hydrogen purification." Journal of Membrane Science. 528, pp. 201-205. https://doi.org/10.1016/j.memsci.2017.01.034
Neutral and charged boron-doped fullerenes for CO2 adsorption
de Silva, Suchitra W., Du, Aijun, Senadeera, Wijitha and Gu, YuanTong. 2014. "Neutral and charged boron-doped fullerenes for CO2 adsorption." Beilstein Journal of Nanotechnology. 5, pp. 413-418. https://doi.org/10.3762/bjnano.5.49
Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications
Njuguna, Michael K., Galpaya, Dilini, Yan, Cheng, Colwell, Colwell, Will, Geoffrey, Hu, Ning, Yarlagadda, Prasad and Bell, John M.. 2015. "Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications." Journal of Nanoscience and Nanotechnology. 15 (9), pp. 6957-6964. https://doi.org/10.1166/jnn.2015.10514
Ethanol sensitivity of thermally evaporated nanostructured WO3 thin films doped and implanted with Fe
Ahsan, M., Ahmad, M. Z., Tesfamichael, T., Bell, J. and Yarlagadda, Prasad K. D. V.. 2013. "Ethanol sensitivity of thermally evaporated nanostructured WO3 thin films doped and implanted with Fe." 2nd International Conference on Measurement, Instrumentation and Automation (ICMIA 2013). China 23 - 24 Apr 2013 Scientific.Net. https://doi.org/10.4028/www.scientific.net/AMM.333-335.1938