Polyhydrides of the alkaline earth metals: A look at the extremes under pressure

Journal of Physical Chemistry C

Volumn 117, Issue 6, 2013, Pages 2982-2992

  Hooper, James ^a   Altintas, Bahadir ^a,b   Shamp, Andrew ^a   Zurek, Eva ^a  

^a UNIVERSITY AT BUFFALO   (United States)

^b ABANT IZZET BAYSAL UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

CONVEX HULL; DENSITY FUNCTIONAL THEORY CALCULATIONS; HYDROGEN CONTENTS; PERDEW-BURKE-ERNZERHOF; SUB-LATTICES; SYMMETRY STRUCTURES; THERMODYNAMICALLY STABLE;

BARIUM; DENSITY FUNCTIONAL THEORY;

STOICHIOMETRY;

EID: 84873957709     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp311571n     Document Type: Article

References (78)

1. Eremets, M. I.; Troyan, I. A. Conductive Dense Hydrogen Nat. Mater. 2011, 10, 927-931
2. Howie, R. T.; Guillaume, C. L.; Scheler, T.; Goncharov, A. F.; Gregoryanz, E. Mixed Molecular and Atomic Phase of Dense Hydrogen Phys. Rev. Lett. 2012, 108 (125501) 1-5
3. Zha, C. S.; Liu, Z.; Hemley, R. J. Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa Phys. Rev. Lett. 2012, 108 (146402) 1-4
4. Pickard, C. J.; Martinez-Canales, M.; Needs, R. J. Density Functional Theory Study of Phase IV of Solid Hydrogen Phys. Rev. B 2012, 85 (214114) 1-8
5. Liu, H.; Zhu, L.; Cui, W.; Ma, Y. Room-Temperature Structures of Solid Hydrogen at High Pressures J. Chem. Phys. 2012, 137 (074501) 1-7
6. Jephcoat, A. P. High-Pressure Physics: Testing One's Metal Nat. Mater. 2011, 10, 904-905
7. Amato, I. Metallic hydrogen: Hard pressed Nature 2012, 486, 174-176
8. Ashcroft, N. W. Metallic Hydrogen: A High-Temperature Superconductor? Phys. Rev. Lett. 1968, 21, 1748-1749
9. Carlsson, A. E.; Ashcroft, N. W. Approaches for Reducing the Insulator-Metal Transition Pressure in Hydrogen Phys. Rev. Lett. 1983, 50, 1305-1308
10. Ashcroft, N. W. Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? Phys. Rev. Lett. 2004, 92 (187002) 1-4
11. Klug, D. D.; Yao, Y. Metallization of Solid Hydrogen: The Challenges and Possible Solutions Phys. Chem. Chem. Phys. 2011, 13, 16999-17006
12. Gao, G.; Wang, H.; Bergara, A.; Li, Y.; Liu, G.; Ma, Y. Metallic and Superconducting Gallane under Pressure Phys. Rev. B 2011, 84, (064118), 1-5
13. Pickard, C. J.; Needs, R. J. Metallization of Aluminum Hydride at High Pressures: A First-Principles Study Phys. Rev. B 2007, 76 (144114) 1-5
14. Goncharenko, I.; Eremets, M. I.; Hanfland, M.; Tse, J. S.; Amboage, M.; Yao, Y.; Trojan, I. A. Pressure-Induced Hydrogen-Dominant Metallic State in Aluminum Hydride Phys. Rev. Lett. 2008, 100 (045504) 1-4
15. 4 at High Pressure: En Route to Metallic Hydrogen Phys. Rev. Lett. 2006, 96 (017006) 1-4
16. Pickard, C. J.; Needs, R. J. High-Pressure Phases of Silane Phys. Rev. Lett. 2006, 97 (045504) 1-4
17. 4 with a Layered Structure Phys. Rev. Lett. 2008, 101 (077002) 1-4
18. Eremets, M. I.; Trojan, I. A.; Medvedev, S. A.; Tse, J. S.; Yao, Y. Superconductivity in Hydrogen Dominant Materials: Silane Science 2008, 319, 1506-1509
19. Martinez-Canales, M.; Oganov, A. R.; Ma, Y.; Yan, Y.; Lyakhov, A. O.; Bergara, A. Novel Structures and Superconductivity of Silane Under Pressure Phys. Rev. Lett. 2009, 102 (087005) 1-4
20. Jin, X.; Meng, X.; He, Z.; Ma, Y.; Liu, B.; Cui, T.; Zou, G.; Mao, H. K. Superconducting High-Pressure Phases of Disilane Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 9969-9973
21. Flores-Livas, J. A.; Amsler, M.; Lenosky, T. J.; Lehtovaara, L.; Botti, S.; Marques, M. A. L.; Goedecker, S. High-Pressure Structures of Disilane and Their Superconducting Properties Phys. Rev. Lett. 2012, 108 (117004) 1-5
22. Martinez-Canales, M.; Bergara, A.; Feng, J.; Grochala, W. Pressure Induced Metallization of Germane J. Phys. Chem. Solids 2006, 67, 2095-2099
23. 2 J. Phys. Chem. C 2012, 116, 5225-5234
24. Gao, G.; Oganov, A. R.; Bergara, A.; Martinez-Canales, M.; Cui, T.; Iitaka, T.; Ma, Y.; Zou, G. Superconducting High Pressure Phase of Germane Phys. Rev. Lett. 2008, 101 (107002) 1-4
25. 4 under High Pressure Phys. Rev. Lett. 2007, 98 (117004) 1-4
26. Strobel, T. A.; Somayazulu, M.; Hemley, R. J. Novel Pressure-Induced Interactions in Silane-Hydrogen Phys. Rev. Lett. 2009, 103 (065701) 1-4
27. 4 System Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 14763-14767
28. 2 Phys. Rev. B 2010, 82 (064104) 1-6
29. 2 from First Principles Phys. Rev. B 2010, 82 (104115) 1-5
30. 2 Predicted by First Principles Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 15708-15711
31. 2 from First Principles Phys. Rev. B 2010, 82 (174103) 1-5
32. 4 Phys. Rev. Lett. 2011, 107, (037002), 1-4
33. Zurek, E.; Hoffmann, R.; Ashcroft, N. W.; Oganov, A. R.; Lyakhov, A. O. A Little Bit of Lithium Does a Lot for Hydrogen Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 17640-17643
34. n (n > 1) Phys. Rev. Lett. 2011, 106 (237002) 1-4
35. - Species Chem-Eur. J. 2012, 18, 5013-5021
36. Hooper, J.; Zurek, E. High Pressure Potassium Polyhydrides: A Chemical Perspective J. Phys. Chem. C 2012, 116, 13322-13328
37. 6 under High Pressure Phys. Rev. B 2012, 86 (014118) 1-7
38. - Three-Connected Nets Inorg. Chem. 2012, 51, 9333-9342
39. Wang, H.; Tse, J. S.; Tanaka, K.; Iitaka, T.; Ma, Y. Superconductive Sodalite-like Clathrate Calcium Hydride at High Pressures Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 6463-6466
40. Hooper, J.; Zurek, E. Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks ChemPlusChem 2012, 77, 969-972
41. Howie, R. T.; Narygina, O.; Guillaume, C. L.; Evans, S.; Gregoryanz, E. High-Pressure Synthesis of Lithium Hydride Phys. Rev. B 2012, 86, 064108
42. Wang, Y.; Lv, J.; Zhu, L.; Ma, Y. Crystal Structure Prediction via Particle-Swarm Optimization Phys. Rev. B 2010, 82 (094116) 1-8
43. 2 at High Pressure Solid State Commun. 2009, 149, 1944-1946
44. Pickard, C. J.; Needs, R. J. Structure of Phase III of Solid Hydrogen Nat. Phys. 2007, 3, 473-476
45. 2 at High Pressures Appl. Phys. Lett. 2004, 84, 34
46. 2 at 150 GPa: a = 1.884 Å; c = 8.311 Å; α = β = 90; γ = 120; with its constituent atoms generated from Ba 1 b (0, 0, 0.500), and H 2 c (0, 0, 0.730) Wyckoff sites.
47. 2 Phys. Rev. B 2006, 73 (224102) 1-8
48. 2 Phys. Rev. Lett. 2002, 89 (175506) 1-4
49. 2 at High Pressures Phys. Rev. B 2007, 75 (134108) 1-5
50. Smith, J. S.; Desgrenniers, S.; Klug, D. D.; Tse, J. S. High-Density Strontium Hydride: An Experimental and Theoretical Study Solid State Commun. 2009, 149, 830-834
51. 2 Predicted by ab Initio Studies J. Phys: Condens. Matter 2010, 22 (225401) 1-6
52. Trimarchi, G.; Freeman, A. J.; Zunger, A. Predicting Stable Stoichiometries of Compounds via Evolutionary Global Space-Group Optimization Phys. Rev. B 2009, 80 (092101) 1-4
53. 2 with N MTO Wannier-like Functions Inorg. Chem. 2010, 49, 1384-1396
54. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. Influence of the Exchange Screening Parameter on the Performance of Screened Hybrid Functionals J. Chem. Phys. 2006, 125, 224106
55. 6 at 70 GPa: a = 3.717 Å, b = 12.811 Å, and c = 6.252 Å with its constituent atoms generated from Ba 2 a (0.125, 0.875, 0.125), H 4 d (0.500, 0.750, 0.250), and H 8 h (0.658, 0.449, 0.452) Wyckoff sites.
56. Loa, I.; Nelmes, R. J.; Lundegaard, L. F.; McMahon, M. I. Extraordinarily Complex Crystal Structure with Mesoscopic Patterning in Barium at High Pressure Nat. Mater. 2012, 11, 627
57. Zeng, W. S.; Heine, V.; Jepsen, O. The Structure of Barium in the Hexagonal Close-Packed Phase under High Pressure J. Phys.: Condens. Matter 1997, 9, 3489
58. 6 at 70 GPa: a = 3.052 Å, b = 3.052 Å, and c = 3.831 Å with its constituent atoms generated from Ba 1 a (0.000, 0.000, 0.000), H 4 o (0.132, 0.500, 0.500), and H 2 h (0.500, 0.500, 0.237) Wyckoff sites.
59. 6 at 150 GPa: a = 6.416 Å, b = 3.008 Å, and c = 2.958 Å with its constituent atoms generated from Ba 1 a (0.000, 0.000, 0.485), H 2 c (0.199, 0.500, 0.234), H 2 c (0.367, 0.000, 0.451), and H 2 c (0.258, 0.000, 0.029) Wyckoff sites
60. Nelmes, R. J.; Allan, D. R.; McMahon, M. I.; Belmonte, S. A. Self-Hosting Incommensurate Structure of Barium IV Phys. Rev. Lett. 1999, 83, 4081
61. McMahon, M. I.; Nelmes, R. J. High-Pressure Structures and Phase Transformations in Elemental Metals Chem. Soc. Rev. 2006, 35, 943-963
62. 8 at 100 GPa: a = 3.814 Å, b = 5.896 Å, and c = 6.579 Å with its constituent atoms generated from Ba 2 a (0.000, 0.000, 0.000), H 2 d (0.250, 0.750, 0.250), H 2 e (0.000, 0.250, 0.476), H 4 h (0.000, 0.111, 0.672), H 4 i (0.187, 0.250, 0.297), and H 4 h (0.500, 0.025, 0.159) Wyckoff sites.
63. 12 at 100 GPa: a = 4.065 Å, b = 5.686 Å, and c = 3.974 Å with its constituent atoms generated from Ba 2 e (0.247, 0.250, 0.698), H 4 f (0.970, 0.379, 0.174), H 4 f (0.736, 0.094, 0.553), H 2 e (0.759, 0.250, 0.931), H 4 f (0.539, 0.910, 0.787), H 4 f (0.389, 0.618, 0.913), H 2 e (0.252, 0.750, 0.508), and H 4 f (0.876, 0.954, 0.797) Wyckoff sites.
64. 10 at 150 GPa: a = 7.847 Å, b = 2.958 Å, and c = 3.083 Å with its constituent atoms generated from Ba 1 a (0.000, 0.000, 0.000), H 4 q (0.782, 0.192, 0.500), H 4 n (0.500, 0.793, 0.126), and H 2 j (0.500, 0.913, 0.500) Wyckoff sites.
65. Endeavour 1.7; Crystal Impact: Bonn, Germany, 2012; http://www. crystalimpact.com/endeavour (used for creating pictures).
66. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204
67. Lonie, D. C.; Zurek, E. New Version Announcement: XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction Comput. Phys. Commun. 2011, 182, 2305-2306
68. Lonie, D. C.; Zurek, E. XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction Comput. Phys. Commun. 2011, 182, 372-387
69. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
70. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
71. Blöchl, P. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953
72. Andersen, O. K.; Jepsen, O. Explicit, First-Principles Tight-Binding Theory Phys. Rev. Lett. 1984, 53, 2571
73. Alfè, D.; Price, G. D.; Gillan, M. J. Thermodynamics of Hexagonal-Close-Packed Iron under Earth's Core Conditions Phys. Rev. B 2001, 64 (045123) 1-16
74. Togo, A. Phonopy; http://phonopy.sourceforge.net/.
75. Giannozzi, P. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502
76. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41, 7892-7895
77. Methfessel, M.; Paxton, A. T. High-Precision Sampling for Brillouin-Zone Integration in Metals Phys. Rev. B 1989, 40, 3616-3621
78. Allen, P. B.; Dynes, R. C. Transition Temperature of Strong-Coupled Superconductors Reanalyzed Phys. Rev. B 1975, 12, 905-922