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Method Papers

Detailed Implementation Papers

The following publication details the implementation of XtalOpt, examining NaH, TiO2, and SrTiO3 as benchmarking cases:

This paper describes the duplicate matching algorithm used by XtalOpt, named XtalComp, which is available as an open-source code and has a public web interface.

The following paper describes RandSpg, an algorithm used by XtalOpt for the random symmetric initialization of crystals,
which is available as an open-source code and has a public web interface.

New Version Announcements



  1. L. T. Nguyen and G. Makov, GeS Phases from First-Principles: Structure Prediction, Optical Properties, and Phase Transitions upon Compression Cryst. Growth Des. 2022, 22, 4956−4969 DOI: 10.1021/acs.cgd.2c00497
  2. H. J. Yang, M. Redington, D. P. Miller, E. Zurek, M. Kim, C.-S. Yoo, S. Y. Lim, H. Cheong, S.-A. Chae, D. Ahn, and N. H. Hur, New Monoclinic Ruthenium Dioxide with Highly Selective Hydrogenation Activity Catal. Sci. Technol., 2022, 12, 6556 DOI: 10.1039/d2cy00815g
  3. N. Geng, T. Bi, and E. Zurek, Structural Diversity and Superconductivity in S−P−H Ternary Hydrides under Pressure J. Phys. Chem. C 2022, 126, 7208−7220 DOI: 10.1021/acs.jpcc.1c10976
  4. B. Wang, K. P. Hilleke, X. Wang, D. N. Polsin, and E. Zurek, Topological Electride Phase of Sodium at High Pressures and Temperatures arXiv:2205.06251 DOI: 10.48550/arXiv.2205.06251
  5. Ł. Wolański, M. Metzelaars, J. V. Leusen, P. Kögerler, and W. Grochala, Structural Phase Transitions and Magnetic Superexchange in MIAgIIF3 Perovskites at High Pressure Chem. Eur. J. 2022, 28, e202200712 DOI: 10.1002/chem.202200712
  6. J. Gawraczyński, Ł. Wolański, A. Grzelak, Z. Mazej, V. Struzhkin, and W. Grochala, Phase Transitions and Amorphization of M2AgF4 (M = Na, K, Rb) Compounds at High Pressure Pressure. Crystals 2022, 12, 458 DOI: 10.3390/cryst12040458
  7. 2021

  8. D. Kurzydłowski, M. A. Kuzovnikovb, and M. Tkacz, High-pressure phase transition of AB3-type compounds: case of tellurium trioxide RSC Adv., 2021, 11, 14316 DOI: 10.1039/d1ra02344f
  9. A. Vasylenko, J. Gamon, B. B. Duff, et al., Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry Nat Commun 12, 5561 (2021) DOI: 10.1038/s41467-021-25343-7
  10. D. Kurzydłowski, A. Gajek, and Z. Mazej, NaZnF3 as a low-pressure analogue of MgSiO3 Phys. Rev. Materials 5, 113602 (2021) DOI: 10.1103/PhysRevMaterials.5.113602
  11. L. T. Nguyen and G. Makov, High-Pressure Phases of SnO and PbO: A Density Functional Theory Combined with an Evolutionary Algorithm Approach Materials 2021, 14, 6552 DOI: 10.3390/ma14216552
  12. T. Bi, A. Shamp, T. Terpstra, R. J. Hemley, and E. Zurek, The Li–F–H ternary system at high pressures J. Chem. Phys. 154, 124709 (2021) DOI: 10.1063/5.0041490
  13. K. P. Hilleke, T. Ogitsu, S. Zhang, and E. Zurek, Structural motifs and bonding in two families of boron structures predicted at megabar pressures Phys. Rev. Mater. 5 (2021) 053605 DOI: 10.1103/PhysRevMaterials.5.053605
  14. D. Kurzydlowski, M. Derzsi, E. Zurek, and W. Grochala, Fluorides of Silver Under Large Compression Chem. Eur. J. 27 (2021) 5536-5545. DOI: 10.1002/chem.202100028
  15. D. A. Domanski and W. Grochala, The fate of compound with AgF2: AgO stoichiometry—A theoretical study J. Chem. Phys. 154, (2021) 204705 DOI: 10.1063/5.0049707
  16. D. A. Domanski, M. Derzsi, and W. Grochala, Theoretical study of ternary silver fluorides AgMF4 (M= Co, Ni, Cu) formation at pressures up to 20 GPa RSC Adv. 11, (2021) 25801-25810 DOI: 10.1039/D1RA04970D
  17. 2020

  18. Y. Yan, T. Bi, N. Geng, X. Wang, and E. Zurek, A metastable CaSH3 phase composed of HS honeycomb sheets that is superconducting under pressure J. Phys. Chem. Lett. 2020, 11, 22, 9629–9636 DOI: 10.1021/acs.jpclett.0c02299
  19. D. Kurzydlkowski, S. Kobyakov, Z. Mazej, S. B. Pillai, B. Chakraborty, and P. K. Jha, Unexpected persistence of cis-bridged chains in compressed AuF3 Chem. Commun. 56, (2020) 4902-4905 DOI: 10.1039/D0CC01374A
  20. W. Cui, T. Bi, J. Shi, Y. Li, H. Liu, E. Zurek, and R. J. Hemley, Route to high-Tc superconductivity via CH4-intercalated H3s hydride perovskites Phys. Rev. B 101, (2020) 134504 DOI: 10.1103/PhysRevB.101.134504
  21. D. Kurzydlkowski, A. Oleksiak, S. B. Pillai, and P. K. Jha, High-Pressure Phase Transitions of Zinc Difluoride up to 55 GPa Inorg. Chem. XXXX, XXX, (2020) XXX-XXX DOI: 10.1021/acs.inorgchem.9b03553
  22. 2019

  23. P. Avery, X. Wang, C. Oses, E. Gossett, M. Proserpio, C. Toher, S. Cutarolo & E. Zurek Predicting superhard materials via a machine learning informed evolutionary structure search npj Comput. Mater. 5, (2019) 89 DOI: 10.1038/s41524-019-0226-8
  24. N. Geng, T. Bi, N. Zarifi, Y. Yan, and E. Zurek, NaxSy Binary Phases at 1 atm and Under Pressure Crystals 2019, 9(9), 441 DOI: 10.3390/cryst9090441
  25. Z. Fu, T. Bi, S. Zhang, S. Chen, E. Zurek, D. Legut, T. C. Germann, T. Lookman, R. Zhang, Anchoring effect of distorted octahedra on the stability and strength of platinum metal pernitrides Phys. Rev. Mater. 3.013603 (2019) DOI: 10.1103/PhysRevMaterials.3.013603
  26. 2018

  27. S. Singh, S. Char, D. L. V. K. Prasad, Ag-Au alloys BCS-like Superconductors? (2018) arXiv:1812.09308 [cond-mat.supr-con]
  28. N. Zarifi, T. Bi, H. Liu, E. Zurek, Crystal Structures and Properties of Iron Hydrides at High Pressure J. Phys. Chem. C. 122.42 (2018) pp. 24262-24269 DOI: 10.1021/acs.jpcc.8b06934
  29. A. K. Mishra, T. Muramatsu, H. Liu, Z. M. Geballe, M. Somayazulu, M. Ahart, M. Baldini, Y. Meng, E. Zurek, R. J. Hemley New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen J. Phys. Chem. C. 122.34 (2018) pp. 19370-19378 DOI: 10.1021/acs.jpcc.8b05030
  30. N. Zarifi, H. Liu, J. S. Tse, E. Zurek Crystal Structures and Electronic Properties of Xe-Cl Compounds at High Pressure J. Phys. Chem. C. 122.5 (2018) pp. 2941-2950 DOI: 10.1021/acs.jpcc.7b10810
  31. X. Ye, N. Zarifi, E. Zurek, R. Hoffmann, N. Ashcroft High Hydrides of Scandium under Pressure: Potential Superconductors J. Phys. Chem. C. 122.11 (2018) pp. 6298-6309 DOI: 10.1021/acs.jpcc.7b12124
  32. D. Kurzydłowski The Jahn-Teller Distortion at High Pressure: The Case of Copper Difluoride Crystals 8.3 (2018) pp. 140 DOI: 10.3390/cryst8030140
  33. 2017

  34. R. Martoňák, D. Ceresoli, T. Kagayama, Y. Matsuda, Y. Yamada, E. Tosatti High-pressure phase diagram, structural transitions, and persistent nonmetallicity of BaBiO3: Theory and experiment Phys. Rev. Materials 1.023601 (2017) DOI: 10.1103/physrevmaterials.1.023601
  35. B. Eifert, M. Becker, C. T. Reindl, M. Giar, L. Zheng, A. Polity, Y. He, C. Heiliger, P. J. Klar Raman studies of the intermediate tin-oxide phase Phys. Rev. Materials 1.014602 (2017) DOI: 10.1103/physrevmaterials.1.014602
  36. O. Kohulák, R. Martoňák New high-pressure phases of MoSe2 and MoTe2 Phys. Rev. B 95.5 (2017) DOI: 10.3847/0004-637X/818/2/183
  37. T. Bi, D. P. Miller, A. Shamp, E. Zurek Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization via Mobile Molecular Hydrogen Angew. Chem. Int. Ed. 56 (2017) pp. 10192-10195 DOI: 10.1002/ange.201701660
  38. 2016

  39. T. A. Engstrom, N. C. Yoder, V. H. Crespi Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties Astrophys. J. 18.2 (2016) pp. 183 DOI: 10.3847/0004-637X/818/2/183
  40. R. F. Zhang, X. D. Wen, D. Legut, Z. H. Fu, S. Veprek, E. Zurek, H. K. Mao Crystal Field Splitting is Limiting the Stability and Strength of Ultra-incompressible Orthorhombic Transition Metal Tetraborides Scientific Reports 6.23088 (2016) DOI: 10.1038/srep23088
  41. Andreas Hermann High-pressure phase transitions in rubidium and caesium hydroxides Phys. Chem. Chem. Phys. 18 (2016) pp. 16527 DOI: 10.1039/c6cp03203f
  42. F. Capitani, M. Höppner, L. Malavasi, C. Marini, G. A. Artioli, M. Hanfland, P. Dore, L. Boeri○, P. Postorino. Structural Evolution of Solid Phenanthrene at High Pressures J. Phys. Chem. C. 120.26 (2016) pp. 14310–14316 DOI: 10.1021/acs.jpcc.6b04326
  43. Yuta Tsuji, Prasad L. V. K. Dasari, S. F. Elatresh, Roald Hoffmann, N. W. Ashcroft. Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides J. Am. Chem. Soc. 138.42 (2016) pp. 14108–14120 DOI: 10.1021/jacs.6b09067
  44. Dušan Plašienka, Roman Martoňák, Erio Tosatti; Creating new layered structures at high pressures: SiS2 Scientific Reports. 6.37694 (2016) DOI: 10.1038/srep37694
  45. Andreas Hermann, Mainak Mookherjee; High-pressure phase of brucite stable at Earth’s mantle transition zone and lower mantle conditions Proc. Natl. Acad. Sci. U. S. A. 113.49 (2016) pp. 13971-13976 DOI: 10.1073/pnas.1611571113
  46. Andreas Hermann, Mariana Derzsi, Wojciech Grochala, Roald Hoffmann; AuO: Evolving from Dis- to Comproportionation and Back Again Inorganic Chemistry 55.3 (2016) pp. 1278-1286 DOI: 10.1021/acs.inorgchem.5b02528
  47. Andrew Shamp, Tyson Terpstra, Tiange Bi, Zackary Falls, Patrick Avery, Eva Zurek; Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting? Journal of American Chemical Society 138.6 (2016) pp. 1884-1892 DOI: 10.1021/jacs.5b10180
  48. 2015

  49. Andreas Hermann, Malcolm Guthrie, Richard J. Nelmes, John S. Loveday; Pressure-induced localisation of the hydrogen-bond network in KOH-VI The Journal of Chemical Physics 143.24 (2015) pp. 244706 DOI: 10.1063/1.4938260
  50. Yangzheng Lin, Timothy A. Strobel, R. E. Cohen; Structural diversity in lithium carbides Physical Review B 92.21 (2015) pp. 214106 DOI: 10.1103/PhysRevB.92.214106
  51. Mandy Bethkenhagen, Daniel Cebulla, Ronald Redmer, Sebastien Hamel; Superionic Phases of the 1:1 Water–Ammonia Mixture The Journal of Physical Chemistry A 119.42 (2015) pp. 10582-10588 DOI: 10.1021/acs.jpca.5b07854
  52. Andrew Shamp, Eva Zurek; Superconducting High-Pressure Phases Composed of Hydrogen and Iodine Journal of Physical Chemistry Letters 6.20 (2015) pp. 4067-4072 DOI: 10.1021/acs.jpclett.5b01839
  53. Oto Kohulák, Roman Martoňák, Erio Tosatti; High-pressure structure, decomposition, and superconductivity of MoS2 Physical Review B 91.14 (2015) pp. 144113 DOI: 10.1103/PhysRevB.91.144113
  54. Eva Zurek, Yansun Yao; Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures Inorganic chemistry 54.6 (2015) pp. 2875-2884 DOI: 10.1021/ic5030235
  55. Andrew Shamp, Patrick Saitta, Eva Zurek; Theoretical predictions of novel potassium chloride phases under pressure Physical Chemistry Chemical Physics 17.18 (2015): 12265-12272 DOI: 10.1039/C5CP00470E
  56. 2014

  57. Patryk Zaleski-Ejgierd; High-pressure formation and stabilization of binary iridium hydrides Physical Chemistry Chemical Physics 16.7 (2014) pp. 3220-3229 DOI: 10.1039/C3CP54300E
  58. James Hooper, Donna A. Kunkel, Scott Simpson, Sumit Beniwal, Axel Enders, Eva Zurek; Chiral surface networks of 3-HPLN—A molecular analog of rounded triangle assembly Surface Science 629 (2014) pp. 65-74 DOI: 10.1016/j.susc.2014.04.015
  59. R. E. Cohen, Yangzheng Lin; Prediction of a potential high-pressure structure of FeSiO3 Physical Review B 90.14 (2014) pp. 140102 DOI: 10.1103/PhysRevB.90.140102
  60. Andreas Hermann, Peter Schwerdtfeger; Xenon Suboxides Stable under Pressure The Journal of Physical Chemistry Letters 5.24 (2014) pp. 4336-4342 DOI: 10.1021/jz502230b
  61. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Lithium hydroxide, LiOH, at elevated densities Journal of Chemical Physics 141 (2014) pp. 024505 (1-11) DOI: 10.1063/1.4886335
  62. James Hooper, Tyson Terpstra, Andrew Shamp, Eva Zurek; Composition and Constitution of Compressed Strontium Polyhydrides The Journal of Physical Chemistry C 118 (2014) pp. 6433-6447 DOI: 10.1021/jp4125342
  63. Khalid Alkaabi, Dasari L. V. K. Prasad, Peter Kroll, N. W. Ashcroft, Roald Hoffmann; Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous? Journal of the American Chemical Society 136 (2014) pp. 3410-3423 DOI: 10.1021/ja409692c
  64. 2013

  65. Dasari, L. V. K. Prasad, N. W.Ashcroft, Roald Hoffmann; Evolving Structural Diversity and Metallicity in Compressed Lithium Azide Journal of Physical Chemistry C 117 (2013) pp. 20838-20846 DOI: 10.1021/jp405905k
  66. Mariana Derzsi, Andreas Hermann, Roald Hoffmann, Wojciech Grochala; The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4 European Journal of Inorganic Chemistry 29 (2013) pp. 5094-5102 DOI: 10.1002/ejic.201300769
  67. Andreas Hermann, Hoffmann Roald, N. W. Ashcroft; Condensed Astatine: Monoatomic and Metallic Physical Review Letters 111 (2013) pp. 116404 (1-5) DOI: 10.1103/PhysRevLett.111.116404
  68. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Binary Compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions Chemistry-A European Journal 19 (2013) pp. 4184-4197 DOI: 10.1002/chem.201203890.
  69. David C. Lonie, James Hooper, Bahadir Altintas, Eva Zurek; Metallization of magnesium polyhydrides under pressure Physical Review B 87 (2013) pp. 054107-054114 DOI: 10.1103/PhysRevB.87.054107
  70. James Hooper, Bahadir Altintas, Andrew Shamp, Eva Zurek; Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure The Journal of Physical Chemistry C 117 (2013) pp. 2982-2992 DOI: 10.1021/jp311571n
  71. 2012

  72. James Hooper, Eva Zurek; Rubidium Polyhydrides Under Pressure: Emergence of the Linear H-3(-) Species Chemistry-A European Journal 18 (2012) pp. 5013-5021 DOI: 10.1002/chem.201103205.
  73. James Hooper, Eva Zurek; High Pressure Potassium Polyhydrides: A Chemical Perspective Journal of Physical Chemistry C 116 (2012) pp. 13322-13328 DOI: 10.1021/jp303024h.
  74. Andreas Hermann, B. L. Ivanov, N. W. Ashcroft, Roald Hoffmann; LiBeB: A predicted phase with structural and electronic peculiarities Physical Review B 86 (2012) pp. 014104 DOI:10.1103/PhysRevB.86.014104.
  75. Andreas Hermann, N. W. Ashcroft, Roald Hoffmann; Making Sense of Boron-Rich Binary Be-B Phases Inorganic Chemistry 51 (2012) pp. 9066-9075 DOI: 10.1021/ic301215y.
  76. Andrew Shamp, James Hooper, Eva Zurek; Compressed Cesium Polyhydrides: Cs+ Sublattices and H-3(-) Three-Connected Nets Inorganic Chemistry 51 (2012) pp. 9333-9342 DOI: 10.1021/ic301045v.
  77. Dasari L. V. K. Prasad, N. W. Ashcroft, Roald Hoffmann; Lithium Amide (LiHN2) Under Pressure Journal of Physical Chemistry A 116 (2012) pp. 10027-10036 DOI: 10.1021/jp3078387.
  78. Andrea Hermann, Ainhoa Suarez-Alcubilla, Idoia Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, Roald Hoffmann; LiB and its boron-deficient variants under pressure Physical Review B 86 (2012) pp. 144110 DOI:10.1103/PhysRevB.86.144110
  79. James Hooper, Eva Zurek; Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks Chem Plus Chem 77 (2012) pp. 969-972 DOI: 10.1002/cplu.201290047.
  80. Andreas Hermann, Alexandra Mc Sorley, N. W. Ashcroft, Roald Hoffmann; From Wade-Mingos to Zintl-Klemm at 100 GPa: Binary Compounds of Boron and Lithium Journal of the American Chemical Society 134 (2012) pp. 18606-18618 doi:10.1021/ja308492g.
  81. Patryk Zaleski-Ejgierd, Vanessa Labet, Timothy A Strobel, Roald Hoffmann, N.W. Ashcroft; WHn under pressure Journal of Physics: Condensed Matter 24 (2012) 155701 doi:10.1088/0953-8984/24/15/155701.
  82. Andreas Hermann, N. W. Ashcroft, and Roald Hoffmann; High pressure ices Proceedings of the National Academy of Sciences 109 (2012) pp. 745-750 doi:10.1073/pnas.1118694109.
  83. 2011

  84. Vanessa Labet, Roald Hoffmann, Neil W. Ashcroft; Molecular models for WH6 under pressure, New Journal of Chemistry 35 (2011) pp. 2349-2355 doi:10.1039/c1nj20560a.
  85. Xiao-Dong Wen, Roald Hoffmann, Neil W. Ashcroft; Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase, Journal of the American Chemical Society 133 (2011) pp. 9023-9035 doi:10.1021/ja201786y.
  86. James Hooper, Pio Baettig, Eva Zurek; Pressure Induced Structural Transitions in KH, RbH and CsH, Journal of Applied Physics, 111 (2012) pp. 112611 doi:10.1063/1.4726210.
  87. Pio Baettig, Eva Zurek; Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1), Physical Review Letters, 2011;106(23) doi:10.1103/PhysRevLett.106.237002