Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Li, Chunyu; Ke, Feng; Hu, Qingyang; Yu, Zhenhai; Zhao, Jinggeng; Chen, Zhiqiang; Yan, Hao

doi:10.1063/1.4945323

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Journal Article · Thu Apr 07 04:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4945323· OSTI ID:1354308

Li, Chunyu; Ke, Feng; Hu, Qingyang; Yu, Zhenhai; Zhao, Jinggeng; Chen, Zhiqiang; Yan, Hao

Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr₂S₃) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr₂S₃ near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr₂S₃ based applications under extreme conditions.

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI ID:: 1354308

Report Number(s):: BNL--112824-2016-JA

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 13 Vol. 119; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

References (47)

Characteristics of silicone fluid as a pressure transmitting medium in diamond anvil cells Shen, Yongrong; Kumar, Ravhi S.; Pravica, Michael Review of Scientific Instruments, Vol. 75, Issue 11 https://doi.org/10.1063/1.1786355	journal	November 2004
Origin of Ferrimagnetism in Compounds, Cr ₅ S ₆ and Cr ₂ S ₃ Yuzuri, Motoyoshi; Nakamura, Yoji Journal of the Physical Society of Japan, Vol. 19, Issue 8 https://doi.org/10.1143/JPSJ.19.1350	journal	August 1964
Structural study of α-Bi ₂ O ₃ under pressure Pereira, A. L. J.; Errandonea, D.; Beltrán, A. Journal of Physics: Condensed Matter, Vol. 25, Issue 47 https://doi.org/10.1088/0953-8984/25/47/475402	journal	October 2013
High-pressure structural and elastic properties of Tl ₂ O ₃ Gomis, O.; Santamaría-Pérez, D.; Ruiz-Fuertes, J. Journal of Applied Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.4897241	journal	October 2014
Revisiting some chalcogenides for thermoelectricity Maignan, Antoine; Guilmeau, Emmanuel; Gascoin, Franck Science and Technology of Advanced Materials, Vol. 13, Issue 5 https://doi.org/10.1088/1468-6996/13/5/053003	journal	October 2012
Structural transition and amorphization in compressed α − Sb 2 O 3 Zhao, Zhao; Zeng, Qiaoshi; Zhang, Haijun Physical Review B, Vol. 91, Issue 18 https://doi.org/10.1103/PhysRevB.91.184112	journal	May 2015
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang Nature Physics, Vol. 5, Issue 6, p. 438-442 https://doi.org/10.1038/nphys1270	journal	May 2009
The pressure effect on the Curie temperature and exchange striction of Cr2S3 and Cr2Te3 Yuzuri, M.; Kanomata, T.; Kaneko, T. Journal of Magnetism and Magnetic Materials, Vol. 70, Issue 1-3 https://doi.org/10.1016/0304-8853(87)90416-1	journal	December 1987
Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress Errandonea, Daniel; Meng, Y.; Somayazulu, M. Physica B: Condensed Matter, Vol. 355, Issue 1-4, p. 116-125 https://doi.org/10.1016/j.physb.2004.10.030	journal	January 2005
Finite Elastic Strain of Cubic Crystals Birch, Francis Physical Review, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRev.71.809	journal	June 1947
Phonon softening and the metal-insulator transition in VO ₂ Hearn, C. J. Journal of Physics C: Solid State Physics, Vol. 5, Issue 12 https://doi.org/10.1088/0022-3719/5/12/012	journal	June 1972
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm Gonze, Xavier Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10337	journal	April 1997
Hydrostatic pressure effects on the electronic, optical, and photocatalytic properties of ribbon-like Bi2S3: A DFT study Zahedi, Ehsan Superlattices and Microstructures, Vol. 81 https://doi.org/10.1016/j.spmi.2014.12.036	journal	May 2015
Structure and phase transitions of molybdenum(III) sulfide and some related phases de Jonge, R.; Popma, T. J. A.; Wiegers, G. A. Journal of Solid State Chemistry, Vol. 2, Issue 2 https://doi.org/10.1016/0022-4596(70)90068-X	journal	August 1970
Structural and vibrational study of cubic Sb 2 O 3 under high pressure Pereira, A. L. J.; Gracia, L.; Santamaría-Pérez, D. Physical Review B, Vol. 85, Issue 17 https://doi.org/10.1103/PhysRevB.85.174108	journal	May 2012
High-pressure lattice dynamical study of bulk and nanocrystalline In ₂ O ₃ Garcia-Domene, B.; Ortiz, H. M.; Gomis, O. Journal of Applied Physics, Vol. 112, Issue 12 https://doi.org/10.1063/1.4769747	journal	December 2012
Semiconducting and magnetic properties of rhombohedral Cr2S3 van Bruggen, C. F.; Vellinga, M. B.; Haas, C. Journal of Solid State Chemistry, Vol. 2, Issue 2 https://doi.org/10.1016/0022-4596(70)90086-1	journal	August 1970
Comment on “High-pressure x-ray diffraction study of YBO ₃ /Eu ³⁺ , GdBO ₃ , and EuBO ₃ : Pressure-induced amorphization in GdBO ₃ ” [J. Appl. Phys. 115 , 043507 (2014)] Errandonea, D.; Muñoz, A.; Gonzalez-Platas, J. Journal of Applied Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.4881057	journal	June 2014
Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems Bell, L. E. Science, Vol. 321, Issue 5895, p. 1457-1461 https://doi.org/10.1126/science.1158899	journal	September 2008
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
Thermoelectric properties of chromium sulfo-selenides Pisharody, K. R. Journal of Solid State Chemistry, Vol. 30, Issue 2 https://doi.org/10.1016/0022-4596(79)90096-3	journal	November 1979
The structures of the chromium sulphides Jellinek, F. Acta Crystallographica, Vol. 10, Issue 10 https://doi.org/10.1107/S0365110X57002200	journal	October 1957
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO 3 Wu, Zhigang; Cohen, Ronald E. Physical Review Letters, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevLett.95.037601	journal	July 2005
Structural and vibrational properties of single crystals of Scandia, Sc ₂ O ₃ under high pressure Ovsyannikov, Sergey V.; Bykova, Elena; Bykov, Maxim Journal of Applied Physics, Vol. 118, Issue 16 https://doi.org/10.1063/1.4933391	journal	October 2015
Crystal structure of a high-pressure/high-temperature phase of alumina by in situ X-ray diffraction Lin, Jung-Fu; Degtyareva, Olga; Prewitt, Charles T. Nature Materials, Vol. 3, Issue 6 https://doi.org/10.1038/nmat1121	journal	May 2004
Raman spectroscopy and x-ray diffraction of phase transitions in Cr 2 O 3 to 61 GPa Shim, Sang-Heon; Duffy, Thomas S.; Jeanloz, Raymond Physical Review B, Vol. 69, Issue 14 https://doi.org/10.1103/PhysRevB.69.144107	journal	April 2004
Electrical and Magnetic Properties of the Chromium Sulfide with Deviation from Stoichiometric Composition Cr ₂ S ₃ Mikami, Masao; Igaki, Kenzō; Ōhashi, Nobumitu Journal of the Physical Society of Japan, Vol. 32, Issue 5 https://doi.org/10.1143/JPSJ.32.1217	journal	May 1972
Hydrostatic limits of 11 pressure transmitting media Klotz, S.; Chervin, J-C.; Munsch, P. Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413 https://doi.org/10.1088/0022-3727/42/7/075413	journal	March 2009
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
Metal-Insulator Transition in ( V 1 − x Cr x ) 2 O 3 McWhan, D. B.; Remeika, J. P. Physical Review B, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevB.2.3734	journal	November 1970
Pbca -Type In ₂ O ₃ : The High-Pressure Post-Corundum phase at Room Temperature. García-Domene, B.; Sans, J. A.; Gomis, O. The Journal of Physical Chemistry C, Vol. 118, Issue 35 https://doi.org/10.1021/jp5061599	journal	August 2014
Transport, thermoelectric, and magnetic properties of a dense Cr ₂ S ₃ ceramic Maignan, A.; Bréard, Y.; Guilmeau, E. Journal of Applied Physics, Vol. 112, Issue 1 https://doi.org/10.1063/1.4736417	journal	July 2012
Structural and electronic evolution of Cr2O3 on compression to 55GPa Dera, Przemyslaw; Lavina, Barbara; Meng, Yue Journal of Solid State Chemistry, Vol. 184, Issue 11 https://doi.org/10.1016/j.jssc.2011.09.021	journal	November 2011
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
High-pressure study of Cr2O3 obtained by high-temperature oxidation by X-ray diffraction and Raman spectroscopy Mougin, J.; Le Bihan, T.; Lucazeau, G. Journal of Physics and Chemistry of Solids, Vol. 62, Issue 3 https://doi.org/10.1016/S0022-3697(00)00215-8	journal	March 2001
Pressure-induced structural phase transitions in materials and earth sciences Manjón, Francisco Javier; Errandonea, Daniel physica status solidi (b), Vol. 246, Issue 1 https://doi.org/10.1002/pssb.200844238	journal	January 2009
Effect of doping and temperature on the crystal structure of (V1−xMox)2O3 above and below the metal/insulator transition Tenailleau, C.; Suard, E.; Rodriguez-Carvajal, J. Journal of Solid State Chemistry, Vol. 174, Issue 2 https://doi.org/10.1016/S0022-4596(03)00295-0	journal	September 2003
Magnetic properties of the Cr2S3−xTex system Yuzuri, M.; Yusuki, T. Journal of Magnetism and Magnetic Materials, Vol. 54-57 https://doi.org/10.1016/0304-8853(86)90315-X	journal	February 1986
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Sulphides with the GdFeO ₃ structure Lelieveld, R.; IJdo, D. J. W. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 10 https://doi.org/10.1107/S056774088000845X	journal	October 1980
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Crystal Structure of the Low-Temperature Antiferromagnetic Phase of V 2 O 3 Dernier, P. D.; Marezio, M. Physical Review B, Vol. 2, Issue 9 https://doi.org/10.1103/PhysRevB.2.3771	journal	November 1970
Experimental and theoretical investigations on eskolaite (Cr2O3) at high pressures Rekhi, Sandeep; Dubrovinsky, Leonid S.; Ahuja, Rajeev Journal of Alloys and Compounds, Vol. 302, Issue 1-2 https://doi.org/10.1016/S0925-8388(00)00613-7	journal	April 2000
Experimental Realization of a Three-Dimensional Topological Insulator, Bi₂Te₃ Chen, Y. L.; Analytis, J. G.; Chu, J.-H. Science, Vol. 325, Issue 5937, p. 178-181 https://doi.org/10.1126/science.1173034	journal	June 2009
EosFit7c and a Fortran module (library) for equation of state calculations Angel, Ross J.; Alvaro, Matteo; Gonzalez-Platas, Javier Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2013-1711	journal	January 2014

Cited By (2)

Phonons, Phase Transitions and Thermal Expansion in LiAlO2: An ab-initio Density Functional Study Singh, Baltej; Gupta, M. K.; Mittal, R. arXiv https://doi.org/10.48550/arxiv.1804.05627	text	January 2018
Phonons, phase transitions and thermal expansion in LiAlO ₂ : an ab initio density functional study Singh, Baltej; Gupta, M. K.; Mittal, R. Physical Chemistry Chemical Physics, Vol. 20, Issue 17 https://doi.org/10.1039/c8cp01474d	journal	January 2018

Similar Records

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Journal Article · Thu Apr 07 00:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:22594574

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Journal Article · Sun Apr 03 20:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:1499544

Electrical resistance of single-crystal magnetite (Fe ₃ O ₄ ) under quasi-hydrostatic pressures up to 100 GPa

Journal Article · Wed Apr 06 20:00:00 EDT 2016 · Journal of Applied Physics · OSTI ID:1364599

Related Subjects

36 MATERIALS SCIENCE

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Citation Formats

References (47)

Cited By (2)

Similar Records

Related Subjects