Dissociation products and structures of solid at strong compression
Abstract
Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide ( ). A joint theoretical and experimental study is presented in this paper in which decomposition products and structures of compressed are characterized, and their superconducting properties are calculated. In addition to the experimentally known and phases, our first-principles structure searches have identified several energetically competitive stoichiometries that have not been reported previously: , and . In particular, is predicted to be thermodynamically stable within a large pressure range of 25–113 GPa. High-pressure x-ray diffraction measurements confirm the presence of and through decomposition of that emerges at 27 GPa and coexists with residual , at least up to the highest pressure of 140 GPa studied in our experiments. Electron-phonon coupling calculations show that has a small of below 2 K, and that is mainly responsible for the observed superconductivity of samples prepared at low temperature ( K).
- Authors:
-
- Jiangsu Normal Univ., Xuzhou (China)
- Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
- Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials; Carnegie Inst. of Washington, Washington D.C. (United States)
- Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
- Univ. of Cambridge (United Kingdom)
- Cavendish Lab., Cambridge (United Kingdom)
- Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
- Donostia International Physics Center (DIPC), Gipuzkoa (Spain); Univ. of the Basque Country, Donostia (Spain)
- Sorbonne Univ., Paris (France)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Natural Science Foundation of China (NSFC); Engineering and Physical Sciences Research Council (EPSRC); Spanish Ministry of Economy and Competitiveness; Agence nationale de la recherche (ANR); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1387308
- Alternate Identifier(s):
- OSTI ID: 1234300
- Grant/Contract Number:
- SC0001057; 11204111; 11404148; 11274136; 11534003; EP/J017639/1; FIS2013-48286-C2-2-P; ANR-13-IS10-0003-01; NA-0002006; SC-0001057
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 2; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); phonons; thermoelectric; energy storage (including batteries and capacitors); hydrogen and fuel cells; superconductivity; charge transport; mesostructured materials; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Li, Yinwei, Wang, Lin, Liu, Hanyu, Zhang, Yunwei, Hao, Jian, Pickard, Chris J., Nelson, Joseph R., Needs, Richard J., Li, Wentao, Huang, Yanwei, Errea, Ion, Calandra, Matteo, Mauri, Francesco, and Ma, Yanming. Dissociation products and structures of solid H2S at strong compression. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.020103.
Li, Yinwei, Wang, Lin, Liu, Hanyu, Zhang, Yunwei, Hao, Jian, Pickard, Chris J., Nelson, Joseph R., Needs, Richard J., Li, Wentao, Huang, Yanwei, Errea, Ion, Calandra, Matteo, Mauri, Francesco, & Ma, Yanming. Dissociation products and structures of solid H2S at strong compression. United States. https://doi.org/10.1103/PhysRevB.93.020103
Li, Yinwei, Wang, Lin, Liu, Hanyu, Zhang, Yunwei, Hao, Jian, Pickard, Chris J., Nelson, Joseph R., Needs, Richard J., Li, Wentao, Huang, Yanwei, Errea, Ion, Calandra, Matteo, Mauri, Francesco, and Ma, Yanming. Mon .
"Dissociation products and structures of solid H2S at strong compression". United States. https://doi.org/10.1103/PhysRevB.93.020103. https://www.osti.gov/servlets/purl/1387308.
@article{osti_1387308,
title = {Dissociation products and structures of solid H2S at strong compression},
author = {Li, Yinwei and Wang, Lin and Liu, Hanyu and Zhang, Yunwei and Hao, Jian and Pickard, Chris J. and Nelson, Joseph R. and Needs, Richard J. and Li, Wentao and Huang, Yanwei and Errea, Ion and Calandra, Matteo and Mauri, Francesco and Ma, Yanming},
abstractNote = {Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide (H2S). A joint theoretical and experimental study is presented in this paper in which decomposition products and structures of compressed H2S are characterized, and their superconducting properties are calculated. In addition to the experimentally known H2S and H3S phases, our first-principles structure searches have identified several energetically competitive stoichiometries that have not been reported previously: H2S3, H3S2, HS2, and H4S3. In particular, H4S3 is predicted to be thermodynamically stable within a large pressure range of 25–113 GPa. High-pressure x-ray diffraction measurements confirm the presence of H3S and H4S3 through decomposition of H2S that emerges at 27 GPa and coexists with residual H2S, at least up to the highest pressure of 140 GPa studied in our experiments. Electron-phonon coupling calculations show that H4S3 has a small Tc of below 2 K, and that H2S is mainly responsible for the observed superconductivity of samples prepared at low temperature (<100 K).},
doi = {10.1103/PhysRevB.93.020103},
journal = {Physical Review B},
number = 2,
volume = 93,
place = {United States},
year = {Mon Jan 11 00:00:00 EST 2016},
month = {Mon Jan 11 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
journal, March 2015
- Li, Yinwei; Wang, Yanchao; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 12
CALYPSO: A method for crystal structure prediction
journal, October 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Computer Physics Communications, Vol. 183, Issue 10
Production and metrology of 5 μm x‐ray apertures for 100 keV diffraction studies in the diamond anvil cell
journal, December 1993
- Ruoff, Arthur L.; Luo, Huan; Vanderborgh, Craig
- Review of Scientific Instruments, Vol. 64, Issue 12
Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968
- Ashcroft, N. W.
- Physical Review Letters, Vol. 21, Issue 26
Structure of phase III of solid hydrogen
journal, May 2007
- Pickard, Chris J.; Needs, Richard J.
- Nature Physics, Vol. 3, Issue 7
High-pressure phase of solid hydrogen sulfide
journal, July 1996
- Endo, S.; Honda, A.; Sasaki, S.
- Physical Review B, Vol. 54, Issue 2
High-pressure phase transitions of solid S probed by Fourier-transform infrared spectroscopy
journal, March 1997
- Shimizu, H.; Ushida, T.; Sasaki, S.
- Physical Review B, Vol. 55, Issue 9
Pressure-stabilized superconductive yttrium hydrides
journal, May 2015
- Li, Yinwei; Hao, Jian; Liu, Hanyu
- Scientific Reports, Vol. 5, Issue 1
High-Pressure Brillouin Studies and Elastic Properties of Single-Crystal H2S Grown in a Diamond Cell
journal, July 1992
- Shimizu, H.; Sasaki, S.
- Science, Vol. 257, Issue 5069
X-ray-diffraction study of solid hydrogen sulfide under high pressure
journal, September 1994
- Endo, Shoichi; Ichimiya, Natsuki; Koto, Kichiro
- Physical Review B, Vol. 50, Issue 9, p. 5865-5867
Pressure-temperature phase diagram of solid hydrogen sulfide determined by Raman spectroscopy
journal, April 1995
- Shimizu, H.; Yamaguchi, H.; Sasaki, S.
- Physical Review B, Vol. 51, Issue 14, p. 9391-9394
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Ab initio random structure searching
journal, January 2011
- Pickard, Chris J.; Needs, R. J.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 5
First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides
journal, June 2015
- Akashi, Ryosuke; Kawamura, Mitsuaki; Tsuneyuki, Shinji
- Physical Review B, Vol. 91, Issue 22
The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014
- Li, Yinwei; Hao, Jian; Liu, Hanyu
- The Journal of Chemical Physics, Vol. 140, Issue 17
Ground-State Structures of Atomic Metallic Hydrogen
journal, April 2011
- McMahon, Jeffrey M.; Ceperley, David M.
- Physical Review Letters, Vol. 106, Issue 16
Metallization of aluminum hydride at high pressures: A first-principles study
journal, October 2007
- Pickard, Chris J.; Needs, R. J.
- Physical Review B, Vol. 76, Issue 14
Molecular dissociation and two low-temperature high-pressure phases of
journal, June 2004
- Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami
- Physical Review B, Vol. 69, Issue 21
Crystal structure prediction via particle-swarm optimization
journal, September 2010
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Physical Review B, Vol. 82, Issue 9
Novel Cooperative Interactions and Structural Ordering in
journal, December 2011
- Strobel, Timothy A.; Ganesh, P.; Somayazulu, Maddury
- Physical Review Letters, Vol. 107, Issue 25
Ab initio Simulation of Phase Transitions and Dissociation of at High Pressure
journal, August 2000
- Rousseau, Roger; Boero, Mauro; Bernasconi, Marco
- Physical Review Letters, Vol. 85, Issue 6
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors?
journal, May 2004
- Ashcroft, N. W.
- Physical Review Letters, Vol. 92, Issue 18
Metallic and superconducting gallane under high pressure
journal, August 2011
- Gao, Guoying; Wang, Hui; Bergara, Aitor
- Physical Review B, Vol. 84, Issue 6
Superconducting high-pressure phases of disilane
journal, May 2010
- Jin, X.; Meng, X.; He, Z.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 22
Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012
- Wang, H.; Tse, J. S.; Tanaka, K.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 17
Structures of Phases and IV under high pressure
journal, February 1998
- Fujihisa, H.; Yamawaki, H.; Sakashita, M.
- Physical Review B, Vol. 57, Issue 5, p. 2651-2654
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014
- Duan, Defang; Liu, Yunxian; Tian, Fubo
- Scientific Reports, Vol. 4, Issue 1
When is H2O not water?
journal, December 2007
- Pickard, Chris J.; Needs, R. J.
- The Journal of Chemical Physics, Vol. 127, Issue 24
High pressure partially ionic phase of water ice
journal, September 2011
- Wang, Yanchao; Liu, Hanyu; Lv, Jian
- Nature Communications, Vol. 2, Issue 1
What superconducts in sulfur hydrides under pressure and why
journal, February 2015
- Bernstein, N.; Hellberg, C. Stephen; Johannes, M. D.
- Physical Review B, Vol. 91, Issue 6
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 15
Superconductivity at 100 K in dense SiH4(H2)2 predicted by first principles
journal, August 2010
- Li, Y.; Gao, G.; Xie, Y.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 36
Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975
- Allen, P. B.; Dynes, R. C.
- Physical Review B, Vol. 12, Issue 3
Pressure-Induced Hydrogen Bonding Structure of Phase
journal, July 2000
- Loveday, J. S.; Nelmes, R. J.; Klotz, S.
- Physical Review Letters, Vol. 85, Issue 5, p. 1024-1027
Pressure‐induced phase transition in solid hydrogen sulfide at 11 GPa
journal, August 1991
- Shimizu, H.; Nakamichi, Y.; Sasaki, S.
- The Journal of Chemical Physics, Vol. 95, Issue 3, p. 2036-2040
Molecular Dissociation in Deuterium Sulfide under High Pressure: Infrared and Raman Study
journal, September 2000
- Sakashita, Mami; Fujihisa, H.; Yamawaki, H.
- The Journal of Physical Chemistry A, Vol. 104, Issue 38
EXPGUI , a graphical user interface for GSAS
journal, April 2001
- Toby, Brian H.
- Journal of Applied Crystallography, Vol. 34, Issue 2
Dissociation of methane under high pressure
journal, October 2010
- Gao, Guoying; Oganov, Artem R.; Ma, Yanming
- The Journal of Chemical Physics, Vol. 133, Issue 14
Density functional theory study of phase IV of solid hydrogen
journal, June 2012
- Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.
- Physical Review B, Vol. 85, Issue 21
High-pressure crystal structures and superconductivity of Stannane (SnH4)
journal, January 2010
- Gao, G.; Oganov, A. R.; Li, P.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 4
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Pressure-Induced Molecular Dissociation and Metallization in Hydrogen-Bonded Solid
journal, August 1997
- Sakashita, M.; Yamawaki, H.; Fujihisa, H.
- Physical Review Letters, Vol. 79, Issue 6
Phonon-mediated superconductivity in compressed NbH4 compound
journal, September 2014
- Durajski, Artur P.
- The European Physical Journal B, Vol. 87, Issue 9
Pressure-induced decomposition of solid hydrogen sulfide
journal, May 2015
- Duan, Defang; Huang, Xiaoli; Tian, Fubo
- Physical Review B, Vol. 91, Issue 18
Substitutional Alloy of Bi and Te at High Pressure
journal, April 2011
- Zhu, Li; Wang, Hui; Wang, Yanchao
- Physical Review Letters, Vol. 106, Issue 14
Superconducting High Pressure Phase of Germane
journal, September 2008
- Gao, Guoying; Oganov, Artem R.; Bergara, Aitor
- Physical Review Letters, Vol. 101, Issue 10
Decomposition and Terapascal Phases of Water Ice
journal, June 2013
- Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.
- Physical Review Letters, Vol. 110, Issue 24
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
Pressure stabilization of long-missing bare C 6 hexagonal rings in binary sesquicarbides
journal, January 2014
- Zhong, Xin; Wang, Yanchao; Peng, Feng
- Chem. Sci., Vol. 5, Issue 10
High-Pressure Phases of Silane
journal, July 2006
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 97, Issue 4
Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride at 40 K and 17.7 GPa
journal, August 2009
- Kim, Duck Young; Scheicher, Ralph H.; Ahuja, Rajeev
- Physical Review Letters, Vol. 103, Issue 7
Superconducting state above the boiling point of liquid nitrogen in the GaH 3 compound
journal, November 2013
- Szczȩśniak, R.; Durajski, A. P.
- Superconductor Science and Technology, Vol. 27, Issue 1
Crystal structure of high-pressure phase-IV solid hydrogen sulfide
journal, March 1998
- Endo, S.; Honda, A.; Koto, K.
- Physical Review B, Vol. 57, Issue 10, p. 5699-5703
Prediction of Novel Phases of Tantalum(V) Nitride and Tungsten(VI) Nitride That Can Be Synthesized under High Pressure and High Temperature
journal, July 2005
- Kroll, Peter; Schröter, Timon; Peters, Martina
- Angewandte Chemie International Edition, Vol. 44, Issue 27
Prediction of Novel Phases of Tantalum(V) Nitride and Tungsten(VI) Nitride that Can Be Synthesized under High Pressure and High Temperature.
journal, October 2005
- Kroll, Peter; Schroeter, Timon; Peters, Martina
- ChemInform, Vol. 36, Issue 41
Strain-stabilized superconductivity
journal, January 2021
- Ruf, J. P.; Paik, H.; Schreiber, N. J.
- Nature Communications, Vol. 12, Issue 1
Density functional theory study of phase IV of solid hydrogen
text, January 2012
- Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.
- arXiv
CALYPSO: a method for crystal structure prediction
text, January 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- arXiv
What superconducts in sulfur hydrides under pressure, and why
text, January 2015
- Bernstein, N.; Hellberg, C. S.; Johannes, M. D.
- arXiv
Pressure-induced decomposition of solid hydrogen sulfide
text, January 2015
- Duan, Defang; Huang, Xiaoli; Tian, Fubo
- arXiv
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
text, January 2015
- Li, Yinwei; Wang, Yanchao; Pickard, Chris J.
- arXiv
Works referencing / citing this record:
Ab Initio Approach and Its Impact on Superconductivity
journal, October 2018
- Duan, Defang; Yu, Hongyu; Xie, Hui
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 1
A Review of Magneto-Elastic Interaction and Its Theoretical Descriptions in Type-II Superconductors
journal, March 2019
- Li, Yingxu; Kang, Guozheng; Gao, Yuanwen
- Journal of Superconductivity and Novel Magnetism, Vol. 32, Issue 4
Pressure-induced superconducting ternary hydride H3SXe: A theoretical investigation
journal, August 2018
- Li, Da; Liu, Yan; Tian, Fu-Bo
- Frontiers of Physics, Vol. 13, Issue 5
Materials discovery at high pressures
journal, February 2017
- Zhang, Lijun; Wang, Yanchao; Lv, Jian
- Nature Reviews Materials, Vol. 2, Issue 4
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
journal, March 2016
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Nature, Vol. 532, Issue 7597
Crystal structure of the superconducting phase of sulfur hydride
journal, May 2016
- Einaga, Mari; Sakata, Masafumi; Ishikawa, Takahiro
- Nature Physics, Vol. 12, Issue 9
Route to high-energy density polymeric nitrogen t-N via He−N compounds
journal, February 2018
- Li, Yinwei; Feng, Xiaolei; Liu, Hanyu
- Nature Communications, Vol. 9, Issue 1
Structure prediction drives materials discovery
journal, April 2019
- Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang
- Nature Reviews Materials, Vol. 4, Issue 5
Superconducting H5S2 phase in sulfur-hydrogen system under high-pressure
journal, March 2016
- Ishikawa, Takahiro; Nakanishi, Akitaka; Shimizu, Katsuya
- Scientific Reports, Vol. 6, Issue 1
Breakdown of the Migdal approximation at Lifshitz transitions with giant zero-point motion in the H3S superconductor
journal, April 2016
- Jarlborg, Thomas; Bianconi, Antonio
- Scientific Reports, Vol. 6, Issue 1
Stable structures and superconductivity of an At–H system at high pressure
journal, January 2018
- Shao, Ziji; Huang, Yanping; Duan, Defang
- Physical Chemistry Chemical Physics, Vol. 20, Issue 38
A unique metallic phase of H 3 S at high-pressure: sulfur in three different local environments
journal, January 2018
- Verma, Ashok K.; Modak, P.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 41
Perspective: Role of structure prediction in materials discovery and design
journal, May 2016
- Needs, Richard J.; Pickard, Chris J.
- APL Materials, Vol. 4, Issue 5
Synthesis and stability of hydrogen selenide compounds at high pressure
journal, November 2017
- Pace, Edward J.; Binns, Jack; Peña Alvarez, Miriam
- The Journal of Chemical Physics, Vol. 147, Issue 18
Structural, electronic, vibrational, and superconducting properties of hydrogenated chlorine
journal, August 2018
- Durajski, Artur P.; Szczȩśniak, Radosław
- The Journal of Chemical Physics, Vol. 149, Issue 7
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective
journal, February 2019
- Zurek, Eva; Bi, Tiange
- The Journal of Chemical Physics, Vol. 150, Issue 5
Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure
journal, June 2017
- Liu, Hanyu; Naumov, Ivan I.; Hoffmann, Roald
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 27
Superconductivity in solid benzene molecular crystal
journal, May 2018
- Zhong, Guo-Hua; Yang, Chun-Lei; Chen, Xiao-Jia
- Journal of Physics: Condensed Matter, Vol. 30, Issue 24
Favored decomposition paths of hydrogen sulfide at high pressure
journal, March 2019
- Cui, Ting Ting; Chen, Da; Li, Jian Chen
- New Journal of Physics, Vol. 21, Issue 3
Stoichiometric evolutions of PH3 under high pressure: implication for high-Tc superconducting hydrides
journal, January 2019
- Yuan, Ye; Li, Yinwei; Fang, Guoyong
- National Science Review, Vol. 6, Issue 3
Phase diagrams and electronic properties of B-S and H-B-S systems under high pressure
journal, October 2019
- Du, Xin; Zhang, Shoutao; Lin, Jianyan
- Physical Review B, Vol. 100, Issue 13
Materials informatics based on evolutionary algorithms: Application to search for superconducting hydrogen compounds
journal, November 2019
- Ishikawa, Takahiro; Miyake, Takashi; Shimizu, Katsuya
- Physical Review B, Vol. 100, Issue 17
Search for high- conventional superconductivity at megabar pressures in the lithium-sulfur system
journal, August 2016
- Kokail, Christian; Heil, Christoph; Boeri, Lilia
- Physical Review B, Vol. 94, Issue 6
Refined phase diagram of the H-S system with high- superconductivity
journal, December 2017
- Kruglov, Ivan; Akashi, Ryosuke; Yoshikawa, Seiji
- Physical Review B, Vol. 96, Issue 22
Possible “Magnéli” Phases and Self-Alloying in the Superconducting Sulfur Hydride
journal, August 2016
- Akashi, Ryosuke; Sano, Wataru; Arita, Ryotaro
- Physical Review Letters, Vol. 117, Issue 7
Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure
journal, August 2019
- Sun, Ying; Lv, Jian; Xie, Yu
- Physical Review Letters, Vol. 123, Issue 9
Hydrogen sulfide at high pressure: Change in stoichiometry
text, January 2016
- Goncharov, Alexander; Lobanov, Sergey S.; Kruglov, Ivan
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Structure Prediction Drives Materials Discovery
text, January 2019
- Oganov, Artem; Pickard, Christopher; Zhu, Qiang
- Apollo - University of Cambridge Repository
Ab Initio Approach and Its Impact on Superconductivity
text, January 2019
- Duan, D.; Yu, H.; Xie, H.
- Apollo - University of Cambridge Repository
Perspective: Role of structure prediction in materials discovery and design
text, January 2016
- Needs, Richard; Pickard, Christopher
- Apollo - University of Cambridge Repository
Hydrogen sulfide at high pressure: change in stoichiometry
text, January 2016
- Goncharov, Alexander F.; Lobanov, Sergey; Kruglov, Ivan
- arXiv
Superconductivity in Solid Benzene Molecular Crystal
text, January 2016
- Zhong, Guo-Hua; Yang, Chun-Lei; Chen, Xiao-Jia
- arXiv
High-pressure phases of group II difluorides: polymorphism and superionicity
text, January 2017
- Nelson, J. R.; Needs, R. J.; Pickard, C. J.
- arXiv
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
text, January 2018
- Bianco, Raffaello; Errea, Ion; Calandra, Matteo
- arXiv