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MATERIALS FOR ENERGY

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Parallel session A: High pressure synthesis & characterization of functional materials

The relation between electronic structure and the crystallographic atomic arrangement is one of the fundamental questions in condensed matter physics and inorganic chemistry. Since the discovery of the atomic nature of matter and its periodic structure, this has remained as one of the main questions regarding the very foundation of solid systems. Needless to say this has also bearings on physical and chemical properties of matter, where again the relation between structure and performance is of direct interest. Discoveries of novel properties and quantum states at high pressure may lead to new categories of material science frontiers.

Scope:

High-pressure science is a fast developing new field in condensed matter physics and may even be regarded as the exploration of an entirely new dimension. This is to a large portion of course due to the development of the diamond anvil cell (DAC) technique with which one can easily control the pressure for systems of interest in the range of several mega bars and due to increasingly sophisticated synchrotron facilities to observe some of the drastic changes effected in the physical properties. With pressure, we can tune electronic, magnetic, structural and vibrational properties of condensed matter for a wide range of applications. Pressure has long been recognized as a fundamental thermodynamic variable, but whose use was previously limited by the available pressure vessels and probes. The development of megabar diamond-anvil cells (DACs) and associated in-laboratory and synchrotron techniques have opened a vast new window for exploiting the pressure variable in energy research. With the addition of the pressure dimension, can anticipate a marked increase in the number of materials and phenomena to be discovered than all that have been explored at ambient pressure.  Pressure drastically and categorically alters all phonon, electronic, magnetic, structural and chemical properties, and pushes materials across conventional barriers between insulators and superconductors, amorphous and crystalline solids, ionic and covalent compounds, and vigorously reactive and inert compounds. In the vast pressure dimension, the discovery of surprising high-pressure physical and chemical phenomena and the creation of novel materials become the rule rather than the exception. Exciting examples of pressure-induced phenomena include intermetallic compound-alloy transitions due to 4f electron delocalization, magnetic collapse in 3d transition elements, complication of “simple electron gas” metals, creation of record high-Tc superconductors, the fascinating polymorphism of simple molecular solids, and the discovery of compounds ultra-rich in hydrogen content. Many of these may have important energy implications limited only by imagination. The most promising is that an increasing number of novel materials with unique properties discovered at high pressures can be stabilized at low pressure; some of these can even be recreated through alternative chemical paths. Fundamental knowledge gained in high- pressure scientific exploration is also invaluable for energy considerations. This proposed symposium at EMRS 2016 Fall meeting would lead to an improved understanding and performance of materials at ambient and extreme conditions.

Hot topics to be covered by the symposium:

  • Topological insulators;
  • Hard materials (Carbon based materials);
  • Hydrogen densed materials;
  • Phase change materials;
  • Functional oxides;
  • Dilute magnetic semiconductors;
  • Data driven discovery.

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Symposium A parallel session: High pressure synthesis & characterization of functional materials : Wei Luo, Hongting Shi, Yang Ding
08:00
Authors : Raimundas Sereika 1, Kazunari Yamaura 2, Yating Jia 3, Sijia Zhang 3, Changqing Jin 3,4,5, Hongkee Yoon 6, Min Y. Jeong 6, Myung J. Han 6,7, Dale L. Brewe 8, Steve M. Heald 8, Stanislav Sinogeikin 9, Yang Ding 1, Ho-kwang Mao 1,9,10
Affiliations : (1) Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China (2) National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan (3) Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China (4) School of Physical Science, University of Chinese Academy of Sciences, Beijing 100190, China (5) Collaborative Innovation Center of Quantum Matter, Beijing 100084, China (6) Department of Physics, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, Korea (7) KAIST Institute for the NanoCentury, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea (8) X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, USA (9) HPCAT, Geophysical Laboratory, Carnegie Institution of Washington, 9700 South Cass Avenue, Argonne, Illinois 60439, USA (10) Geophysical Laboratory, Carnegie Institution of Washington, Washington DC 20015, USA.

Resume : Na2OsO4 is an unusual quantum material, which, in contrast to the common 5d2 oxides with spins = 1, owns a magnetically silent ground state with spin = 0 and a band gap at Fermi level attributed to a distortion in the OsO6 octahedral sites. In this semiconductor, our high pressure and low temperature electrical transport measurements indicate a clear crossover from the quasi-one-dimensional (quasi-1-D) Luttinger liquid to a 3-D Fermi liquid state. Even more peculiarly, we discover from the electrical resistivity that before this transition material becomes more insulating at 11 GPa instead of simply turning into a metal according to the conventional wisdom. To investigate the underlying mechanisms, we apply experimental and theoretical methods to comprehensively examine the electronic and crystal structures. We found that enhanced insulating state at high pressure is originated from the enlarged distortion of the OsO6; It is such an distortion that widens the band gap and decreases the electron occupancy in Os’s t2g orbital through an interplay of lattice, charge, and orbital.

A.5a.1
08:30
Authors : Bosen Wang1, 2 and Yoshiya Uwatoko2
Affiliations : 1Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China 2Institute for Solid State Physics, University of Tokyo, Kashiwanoha 5-1-5, Kashiwa, Chiba 277-8581, Japan

Resume : The layered transition-metal dichalcogenides (TMDs) 1T-TaS2 and 1T-TaSe2 exhibits several interesting phases including various charge density wave (CDW), Mott insulating state, and superconductivity (SC) when subjected to the external pressure. Until now, these pressure phase diagrams are not universal because they rely on various factors such as electronic correlations. To understand the nature of various phase diagrams, the electrical transport and ac susceptibility of 1T-TaSe2-xSx were investigated in a cubic anvil pressure apparatus up to 15 GPa. The universal superconducting phase diagram was revealed on the border of CDWs. The application of high hydrostatic pressure suppresses CDWs more sensitively and thoroughly with the critical pressures Pc(x) ~ 4.70-6.55 GPa. Pressure-induced superconducting state coexists with various CDWs, and then bulk SC emerges along with the complete collapse of various CDWs. Meanwhile, the superconducting transition temperature increases monotonously up to ~ 7.3 K at 15 GPa without a dome-like shape. The results clarify that the superconducting cooper-pairing can be associated with CDWs instability near Pc(x)[1, 2]. References [1] B. S. Wang, et al., Phys. Rev. B. (rapid) 95, 220501(R) (2017). [2] B. S. Wang, et al., Phys. Rev. B. (rapid) (2018) (in press).

A.5a.2
09:00
Authors : Mahmoud Abdel-Hafiez, C. Krellner, A. N. Vasiliev, and H. K. Mao
Affiliations : 1- Center for High Pressure Science and Technology Advanced Research, Beijing, 100094, China. 2- Institute of Physics, Goethe University Frankfurt, 60438 Frankfurt/M, Germany 3- National University of Science and Technology (MISiS), Moscow 119049, Russia 4- Center for High Pressure Science and Technology Advanced Research, Shanghai, 201203, China

Resume : One of the common features of unconventional superconducting systems such as the heavy-fermions, high transition-temperature cuprates and iron pnictides is that the superconductivity emerges in the vicinity of long-range antiferromagnetically ordered state. In this talk I will present the discovery of ferromagnetism on the verge of the superconducting dome in NdFeAsOF through the application of external high pressure. The ambient pressure superconductivity at $T_{c} \sim$ 45.4\,K is fully suppressed at $P_{c} \sim$ 21 GPa. Upon further increase of the pressure, the ferromagnetism associated with the order of rare-earth subsystem is induced at the border of superconductivity. We also show that the temperature evolution of the electrical resistivity as a function of pressure is consistent with a crossover from a Fermi-liquid to non-Fermi-liquid to Fermi-liquid. These results give access to the high-pressure side of the superconducting phase diagram in 1111 type of materials.

A.5a.3
09:30
Authors : Myung Joon Han
Affiliations : Department of Physics, KAIST

Resume : Recently, a novel Jeff=3/2 state has been theoretically suggested in a series of ‘lacunar spinel’ compounds, GaT4X8 (T=Nb and Ta, X=S, Se, and Te) [1]. And later it has been experimentally confirmed for the case of GaTa4Se8 by using resonant inelastic x-ray scattering (RIXS) [2]. Now the key remaining question is about the fate of this magnetic state under pressure since this material exhibits the insulator-to-metal transition followed by superconducting transition as a function of pressure. Here we report and discuss our recent first-principles calculation result along with RIXS data. We found that the Jeff=3/2 moment is well maintained in the metallic region and presumably also in the superconducting phase. Our result suggests an interesting new playground to study the intriguing material phase in which Jeff=3/2 moment is residing in a metallic and superconducting phase. Reference [1] H. –S. Kim et al., Nature Comm. (2014) [2] M. Y. Jeong et al., Nature Comm. (2017)

A.5a.4
10:00
Authors : Taylor D. Sparks, Kyu-Bum Han, Su Kong Chong, Akira Nagaoka, Suzanne Petryk, Michael A. Scarpulla, Vikram V. Deshpande
Affiliations : University of Utah; University of Utah; University of Utah; University of Utah; University of Utah; University of Utah; University of Utah;

Resume : Despite numerous studies on three-dimensional topological insulators (3D TIs), the controlled growth of high quality (bulk-insulating and high mobility) TIs remains a challenging subject. This study investigates the role of growth methods on the synthesis of single crystal stoichiometric BiSbTeSe2 (BSTS). Three types of BSTS samples are prepared using three different methods, namely melting growth (MG), Bridgman growth (BG) and two-step melting-Bridgman growth (MBG). Our results show that the crystal quality of the BSTS depend strongly on the growth method. Crystal structure and composition analyses suggest a better homogeneity and highly-ordered crystal structure in BSTS grown by MBG method. This correlates well to sample electrical transport properties, where a substantial improvement in surface mobility is observed in MBG BSTS devices. The enhancement in crystal quality and mobility allow the observation of well-developed quantum Hall effect at low magnetic field.

A.5a.5
10:15
Authors : Xinguo Hong1,2,*
Affiliations : 1 Center for High Pressure Science and Technology Advanced Research, Beijing 100094, P.R. China 2 Mineral Physics Institute, Stony Brook University, Stony Brook, NY 11794

Resume : It has been recognized that high-energy X-ray or neutron diffraction is a powerful tool for studying crystalline, disordered and nano materials 1-7. Much wide reciprocal space can be probed by using high-energy X-ray or neutron beam. As a result, the atomic pair distribution function (PDF) can be directly obtained by Fourier transformation. Although the pair distribution function, G(r), is simply another representation of the diffraction data, real space exploration of the data has advantages especially in the case of materials with significant structural disorder 2,4. The total scattering, including Bragg peaks as well as diffuse scattering, contributes to the PDF, and is particularly useful for characterizing aperiodic distortions in crystals 4. It is promising for high-pressure sciences to use the PDF method to characterize the structural variation in short, intermediate and long-range orders under extreme conditions of high pressure and temperature 7-9. However, existing high-pressure PDF studies have been limited to low pressures (< 10GPa) 7,8, because it is very difficult to obtain decent X-ray total scattering data under high pressure by using a large unfocused beam, making PDF analysis at pressures higher than a pressure of 10 GPa not yet possible. Recently, we have succeeded in focusing high-energy X-rays down to a size of 10 micron 10,11. In this presentation, we present our recent progress of pair distribution function (PDF) determination under extreme conditions ususing diamond anvil cell and the high energy X-ray focusing abeam. Some examples of the compressibility properties of nanoparticles, such as n-Au and n-Pt, in the diamond anvil cell under quasi-hydrostatic conditions at high pressure will be presented. References : 1. T. Egami and S. J. L. Billinge, Pergamon, Oxford (1994). 2. J. L. Billinge Simon, in Zeitschrift für Kristallographie/International journal for structural, physical, and chemical aspects of crystalline materials (2004), Vol. 219, pp. 117. 3. T. Proffen, R. G. DiFrances co, S. J. L. Billinge, E. L. Bros ha and G. H. Kwei, Phys ical Review B 60 (14), 9973-9977 (1999). 4. S. J. L. Billinge and M. G. Kanatzidis , Chemical Communications (7), 749-760 (2004). 5. S. J. L. Billinge and I. Levin, Science 316 (5824), 561-565 (2007). 6. B. Gilbert, F. Huang, H. Zhang, G. A. Waychunas and J. F. Banfield, Science 305 (5684), 651-654 (2004). 7. C. D. Martin, S. M. Antao, P. J. Chupas , P. L. Lee, S. D. Shas tri and J. B. Paris e, Applied Phys ics Letters 86 (6), - (2005). 8. L. Ehm, L. A. Borkows ki, J. B. Paris e, S. Ghos e and Z. Chen, Applied Phys ics Letters 98 (2), - (2011). 9. X. Hong, L. Ehm and T. S. Duffy, Applied Phys ics Letters 105 (8), 081904 (2014). 10. X. Hong, L. Ehm, Z. Zhong, S. Ghos e, T. S. Duffy and D. J. Weidner, Scientific Report s 6, 21434 (2016). 11. H. Xinguo, S. D. Thomas , E. Lars and J. W. Donald, Journal of Phys ics : Condens ed Matter 27 (48), 485303 (2015).

A.5a.6
10:30 Coffee break    
11:00
Authors : Dominik Kurzydłowski, Patryk Zaleski-Ejgierd
Affiliations : Centre for New Technologies, University of Warsaw and Faculty of Mathematics and Natural Sciences, Cardinal Stefan Wyszyński University; Faculty of Physics, IFT, University of Warsaw

Resume : Krypton is the only known noble gas apart from xenon to form compounds that are isolable in macroscopic amounts.[1,2] However, in all of them krypton adopts the 2 oxidation state, in contrast to xenon which forms compounds with an oxidation state as high as 8. Motivated by the prospects of obtaining novel compounds through reaction conducted at high pressure,[3–5] we present here theoretical investigations into the reactivity of Kr and F2 up to 200 GPa. In particular we focus on krypton tetrafluoride, KrF4, which in its most stable form is a molecular crystal in which krypton forms short covalent bonds with neighboring fluorine atoms thus adopting the 4 oxidation state. We find that this hitherto unknown compound can be stabilized at pressures below 50 GPa.[6] Our results indicate also that above 50 GPa a multitude of other krypton fluorides should be stable, among them KrF which exhibits covalent Kr–Kr bonds reminiscent of Xe-Xe bonds found in XeF.[7] Our results set the stage for future high-pressure synthesis of novel krypton compounds. [1] J. F. Lehmann, H. P. A. Mercier and G. J. Schrobilgen, Coord. Chem. Rev., 2002, 233–234, 1. [2] M. Lozinšek and G. J. Schrobilgen, Nat. Chem., 2016, 8, 732. [3] E. Zurek and W. Grochala, Phys. Chem. Chem. Phys., 2015, 17, 2917. [4] X. Li, A. Hermann, F. Peng, J. Lv, Y. Wang, H. Wang and Y. Ma, Sci. Rep., 2015, 5, 16675. [5] J. Botana, X. Wang, C. Hou, D. Yan, H. Lin, Y. Ma and M. Miao, Angew. Chemie Int. Ed., 2015, 54, 9280. [6] D. Kurzydłowski, M. Sołtysiak, A. Dżoleva and P. Zaleski-Ejgierd, Crystals, 2017, 7, 329. [7] F. Peng, J. Botana, Y. Wang, Y. Ma and M. Miao, J. Phys. Chem. Lett., 2016, 4562.

A.6a.3
11:30
Authors : Torben R. Jensen
Affiliations : Center for Materials Crystallography iNANO and Department of Chemistry Aarhus University DK-8000 Aarhus C Denmark

Resume : Hydrogen is recognized as a potential and extremely interesting energy carrier [1], which can facilitate efficient utilization of unevenly distributed renewable energy. Furthermore, hydrogen has also an extremely interesting chemistry and form compounds with most elements in the periodic table and with a variety of different types of bonds [2]. Here we report selected recent investigations using high hydrogen pressures generated using a metal hydride hydrogen compressor. This equipment was implemented at several synchrotron facilities for in situ powder X-ray diffraction studies of hydrogen release and uptake reactions [3]. We present hydrogen uptake properties of composites hydrides of lithium or sodium closo-boranes-hydride composites [4]. Metal borohydrides investigated under pressure can have extraordinary properties. Praseodymium borohydride appear as the first example of a compound with step wise negative thermal expansion [5]. [1] Ley, et al, Mater. Today, 2014, 17(3), 122. [2] M. Paskevicius, Chem. Soc. Rev. 2017, 46, 1565 [3] B. R. S. Hansen, et al, J. Appl. Cryst., 2015, 48, 1234 [4] S. R. H. Jensen, et al, 2018 submitted. [5] S.H. P. G.Doust, et al, Dalton Trans, 2018 Accepted.

A.6a.1
12:00
Authors : Joonyong Won1, Sanghwa Lee1, Jaewoo Kim2, Jaeyong Kim1*
Affiliations : 1Department of Physics, and HYU-HPSTAR-CIS High Pressure Research Center, Hanyang University, Seoul, 04763, Republic of Korea; 2R&D Center, NAiEEL Technology, Chungnam National University, Daejeon 34134, Republic of Korea

Resume : Boron based materials have been proposed as good hydrogen storage materials. Boron nitride nanotubes (BNNTs) are not an exception due to their superior mechanical, optical and electronic properties with the potential of hydrogen absorption at room temperature. Despite the structural similarity, the physical properties of BNNTs are different from the ones of CNTs in many aspects. In fact, tunable wide band gaps (~5 eV), high oxidation resistance up to 1,100 oC, fast piezoelectricity properties, and large excitonic effect proposed BNNTs better candidates for the optical, mechanical electrical devices. The most significant feature of BNNTs is the strong adsorption properties of hydrogen due to the ionic character of B-N bond which may induce an extra dipole moment. In spite of the many interesting properties and structural similarities with CNTs, however, fundamental information about BNNTs including transport and energy storage properties is very little known. Samples of BN multi-walled nanotubes (BNMWNT) were synthesized chemical reactions of boron and nitrogen [7], and transport properties were compared to the ones of hexagonal boron-nitride (h-BN). To evaluate the structural stabilities and the amount of hydrogen storage, samples were pressurized using a Mao-type diamond anvil cell under neon and hydrogen environments, respectively. High-pressure X-ray diffraction (XRD) data were measured at HP-CAT beamline of Advanced Photon Source and PAL-5A beamline of Pohang Synchrotron Light Source. Our combined data of high-pressure XRD and Raman measurements revealed that BNNTs maintained the tubular structure to the maximum of 9.8 GPa but completed destroyed at higher pressure and at releasing to the ambient condition. XRD data measured from h-BN demonstrated that the main peaks corresponding to the structure disappear at 19.7 GPa, but recovered upon releasing the pressure. This demonstrates that the h-BN is more sustainable than the tubular shape of BN. Results of structural stabilities, electric conductivities and hydrogen storage properties under high pressure of hydrogen will be presented.

A.6a.2
12:30
Authors : Q. Wu1,2, H. X. Zhou1, Y. L. Wu1, L. L. Hu1, S. L. Ni1,2, Y. C. Tian1, F. Sun1,2, F. Zhou1, X. L. Dong1, Z. X. Zhao1, Jimin Zhao1,2,*
Affiliations : 1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China. 2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China. ★ Corresponding author, Email: jmzhao@iphy.ac.cn

Resume : Distinctive superconducting behaviors between bulk and monolayer FeSe make it challenging to obtain a unified picture of all FeSe-based superconductors. Here, we investigate the ultrafast quasiparticle dynamics of an intercalated superconductor (Li1-xFex)OHFe1-ySe, which is a bulk crystal but shares a similar electronic structure with single-layer FeSe on SrTiO3. We obtain the electron-phonon coupling (EPC) constant λ (0.24 ± 0.03), which well bridges that of bulk FeSe crystal and single-layer FeSe/SrTiO3 [1]. Moreover, we find that such a positive correlation between λ and superconducting Tc holds among all known FeSe-based superconductors, even in line with reported FeAs-based superconductors. Our observation indicates possible universal role of EPC in the superconductivity of all known categories of iron-based superconductors, which is a critical step towards achieving a unified superconducting mechanism for all iron-based superconductors. References: [1] Y. C. Tian, W. H. Zhang, F. S. Li, Y. L. Wu, Q. Wu, F. Sun, G. Y. Zhou, L. L. Wang, X. C. Ma, Q. K. Xue, Jimin Zhao, Ultrafast dynamics evidence of high temperature superconductivity in single unit cell FeSe on SrTiO3. Phys. Rev. Lett. 116, 107001 (2016).

A.6a.3

No abstract for this day

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Symposium organizers
Hongting SHIBeijing Institute of Technology (USTB)

No. 5 Zhongguancun South Str. 100081 Bejing, China

shihongting@126.com
Wei LUOUppsala University | Department of Physics & Astronomy

Box 516 75120, Uppsala Sweden

+46 18 4713511
wei.luo@physics.uu.se
Yang DINGCenter for High Pressure Science & Technology Advanced Research (HPSTAR)

1690 Cailun Rd., Shanghai, 201203, China

yang.ding@hpstar.ac.cn