Exotic behavior and crystal structures of calcium under pressure

Proceedings of the National Academy of Sciences of the United States of America

Volumn 107, Issue 17, 2010, Pages 7646-7651

  Oganov, Artem R ^a,b   Ma, Yanming ^c   Xu, Ying ^c   Errea, Ion ^d,e   Bergara, Aitor ^d,e   Lyakhov, Andriy O ^a  

^a STONY BROOK UNIVERSITY   (United States)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c JILIN UNIVERSITY   (China)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

Author keywords

Density functional theory; Evolutionary algorithms; High pressure; Structure prediction; Superconductivity

Indexed keywords

CALCIUM;

ARTICLE; CALCULATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; PRESSURE GRADIENT; PRESSURE MEASUREMENT; PRIORITY JOURNAL; SEQUENCE ANALYSIS; SIMULATION; STRUCTURE ANALYSIS; X RAY DIFFRACTION;

ALGORITHMS; CALCIUM; COMPUTER SIMULATION; ELECTRIC CONDUCTIVITY; MODELS, CHEMICAL; MODELS, MOLECULAR; PRESSURE; X-RAY DIFFRACTION;

EID: 77952407228     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0910335107     Document Type: Article

References (48)

1. Olijnyk H, Holzapfel WB (1984) Phase transitions in alkaline earth metals under pressure. Phys Lett 100A:191-194.
2. Yabuuchi T, Nakamoto Y, Shimizu K, Kikegawa T (2005) New high-pressure phase of calcium. J Phys Soc Jpn 74:2391-2392.
3. Stager RA, Drickamer HG (1963) Effect of temperature and pressure on the electrical resistance of four alkaline earth metals. Phys Rev 131:2524-2527.
4. Dunn KJ, Bundy FP (1981) Electrical behavior of Ca at high pressures and low temperatures. Phys Rev B 24:1643-1650.
5. Fortov VE, et al. (2004) Electrophysical properties of calcium at high pressures and temperatures. JETP Lett + 79:346-351. (Pubitemid 40831546)
6. Maksimov EG, Magnitskaya MV, Fortov VE (2005) Non-simple behavior of simple metals at high pressure. Physics-Uspekhi 48:761-780.
7. Fortov VE (2009) Extreme states of matter (Fizmatlit, Moscow), (in Russian).
8. Ma Y, et al. (2009) Transparent dense sodium. Nature 458:182-185.
9. Neaton JB, Ashcroft NW (2001) On the constitution of sodium at higher densities. Phys Rev Lett 86:2830-2833.
10. Shimizu K, Ishikawa H, Takao D, Yagi T, Amaya K (2002) Superconductivity in compressed lithium at 20 K. Nature 419:597-599.
11. Rodriguez-Prieto A, Bergara A, Silkin VM, Echenique PM (2006) Complexity and Fermi surface deformation in compressed lithium. Phys Rev B 74:172104.
12. Neaton JB, Ashcroft NW (1999) Pairing in dense lithium. Nature 400:141-144.
13. Ahuja R, Eriksson O, Wills M, Johansson B (1995) Theoretical confirmation of the high-pressure simple cubic phase in calcium. Phys Rev Lett 75:3473-3476.
14. Degtyareva VF (2006) Simple metals at high pressures: the Fermi sphere-Brillouin zone interaction model. Physics-Uspekhi 49:369-388.
15. Gao GY, et al. (2008) Electronic structures, lattice dynamics, and electron-phonon coupling of simple cubic Ca under pressure. Solid State Commun 146:181-185.
16. Errea I, Martinez-Canales M, Oganov AR, Bergara A (2008) Fermi surface nesting and phonon instabilities in simple cubic calcium. High Pressure Res 28:443-448.
17. Gu QF, Krauss G, Grin Yu, Steurer W (2009) Experimental confirmation of the stability and chemical bonding analysis of the high-pressure phases Ca-I, II, and III at pressures up to 52 GPa. Phys Rev B 79:134121.
18. Okada S, Shimizu K, Kobayashi TC, Amaya K, Endo S (1996) Superconductivity of calcium under high pressures. J Phys Soc Jpn 65:1924-1926.
19. Yabuuchi T, Matsuoka T, Nakamoto Y, Shimizu K (2006) Superconductivity of Ca exceeding 25 K at megabar pressures. J Phys Soc Jpn 75:083703.
20. Ishikawa T, et al. (2008) Theoretical study of the structure of calcium in phases IV and V via ab initio metadynamics simulation. Phys Rev B 77:020101.
21. Fujihisa H, Nakamoto Y, Shimizu K, Yabuuchi T, Gotoh Y (2008) Crystal structures of calcium IV and V under high pressure. Phys Rev Lett 101:095503.
22. Yao Y, et al. (2008) Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles. Phys Rev B 78:054506.
23. Xie Y, et al. (2007) Electronic and phonon instabilities in face-centered cubic alkali metals under pressure. Phys Rev B 75:064102.
24. Parker LJ, Atou T, Badding JV (1996) Transition element-like chemistry for potassium under pressure. Science 273:95-97.
25. Ma Y, Oganov AR, Xie Y (2008) High pressure structures of lithium, potassium, and rubidium predicted by ab initio evolutionary algorithm. Phys Rev B 78:014102.
26. Skriver HL (1982) Calculated structural phase transitions in the alkaline earth metals. Phys Rev Lett 48:1768-1772.
27. Becke AD, Edgecombe KE (1990) A simple measure of electron localization in atomic and molecular systems. J Chem Phys 92:5397-5403.
28. Liu L-G, Bassett WA (1986) Elements, Oxides, and Silicates. High-Pressure Phases with Implications for the Earth's Interior, (Oxford University Press, N.Y), 250.
29. Brown ID (1992) Chemical and steric constraints in inorganic solids. Acta Crystallogr B 48:553-572.
30. Yao Y, Klug DD, Sun J, Martonak R (2009) Structural prediction and phase transformation mechanisms in calcium at high pressure. Phys Rev Lett 103:055503.
31. Oganov AR (2007) High-pressure crystallography. Habilitation Thesis (ETH Zurich, Switzerland).
32. Teweldeberhan AM, Bonev SA (2008) High-pressure phases of calcium and their finite-temperature phase boundaries. Phys Rev B 78:140101-140104.
33. McMahon MI, Nelmes RJ (2006) High-pressure structures and phase transformations in elemental metals. Chem Soc Rev 35:943-963.
34. Bovornratanaraks T, Allan DR, Belmonte SA, McMahon MI, Nelmes RJ (2006) Complex monoclinic superstructure in Sr-IV. Phys Rev B 73:144112.
35. McMahon MI, Bovornratanaraks T, Allan DR, Belmonte SA, Nelmes RJ (2000) Observation of the incommensurate barium-IV structure in strontium phase V. Phys Rev B 61:3135-3138.
36. Arapan S, Mao HK, Ahuja R (2008) Prediction of incommensurate crystal structure in Ca at high pressure. Proc Natl Acad Sci USA 105:20627-20630.
37. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868.
38. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953-17979.
39. 3: Crystal structure prediction and experiment. Earth Planet Sc Lett 241:95-103.
40. Oganov AR, Glass CW (2006) Crystal structure prediction using ab initio evolutionary techniques: Principles and applications. J Chem Phys 124:244704.
41. Glass CW, Oganov AR, Hansen N (2006) USPEX-Evolutionary crystal structure prediction. Comput Phys Commun 175:713-720.
42. Baroni S, de Gironcoli S, Dal Corso A, Gianozzi P (2001) Phonons and relatedcrystal properties from density-functional perturbation theory. Rev Mod Phys 73:515-562.
43. Gianozzi P, et al. http://www.quantum-espresso.org/.
44. Kresse G, Furthmüller J (1996) Efficiency of ab initio total-energy calculations for metals and semiconductors using a plane-wave basis set. Comp Mater Sci 6:15-50. (Pubitemid 126412269)
45. Monkhorst HJ, Pack JD (1979) Special points for Brillouin-zone integrations. Phys Rev B 13:5188-5192.
46. Methfessel M, Paxton AT (1989) High-precision sampling for Brillouin zone integration in metals. Phys Rev B 40:3616-3621.
47. Vanderbilt D (1990) Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 41:7892-7895.
48. Allen PB, Dynes RC (1975) Transition temperature of strong-coupled superconductors reanalyzed. Phys Rev B 12:905-922.