First-principles study of lithium-doped carbon clathrates under pressure

Journal of Physics Condensed Matter

Volumn 20, Issue 21, 2008, Pages

  Rey, Nicolas ^a   Muñoz, Alfonso ^b   Rodríguez Hernndez, Placida ^b   San Miguel, Alfonso ^a  

^a UNIVERSITÉ LYON 1   (France)

^b UNIVERSIDAD DE LA LAGUNA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CARBON-BASED; CLATHRATES; DENSITY OF STATE; DOPED CARBONS; ELECTRONIC BAND STRUCTURE; EXTREME CONDITIONS; FIRST-PRINCIPLES STUDY; INFORMATION CONCERNING; MINIMUM ENERGY; NEGATIVE PRESSURES; PRESSURE AND TEMPERATURE; RAMAN MODES; THEORETICAL STUDY;

HYDRATES; LITHIUM; METASTABLE PHASES; SYNTHETIC DIAMONDS;

HIGH PRESSURE EFFECTS IN SOLIDS;

EID: 67349181732     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/21/215218     Document Type: Article

References (41)

1. Nesper R, Vogel K and Blöchl P E 1993 Hypothetical carbon modifications derived from zeolite frameworks Angew. Chem. Int. Edn Engl. 32 701-3
2. Saito S 1997 Electronic structure of covalent-bond clusters and materialsdesign Proc. 1st Symp. on Atomic-scale Surface and Interface Dynamics
3. Blase X, Gillet P, San Miguel A and Melinon P 2004 Exceptional ideal strength of carbon clathrates Phys. Rev. Lett. 92 215505
4. 3 semiconductors: the case of the clathrates Phys. Rev. Lett. 91 247001
5. Timoshevskii V, Connetable D and Blase X 2002 Carbon cage-like materials as potential low work function metallic compounds: case of clathrates Appl. Phys. Lett. 80 1385-7
6. Iqbal Z, et al. 2003 Evidence for a solid phase of dodecahedral c-20 Eur. Phys. J. B 31 509-15
7. Piskoti C, Yarger J and Zettl A 1998 C-36, a new carbon solid Nature 393 771-4
8. Ker A, Todorov E, Rousseau R, Uehara K, Lannuzel F X and Tse J S 2002 Structure and phase stability of binary zintl-phase compounds: lithium group 13 intermetallics and metal-doped group 14 clathrate compounds Chem. Eur. J. 8 2787-98
9. 46 Phys. Rev. B 51 2628-31
10. Bernasconi M, Gaito S and Benedek G 2000 Clathrates as effective p-type and n-type tetrahedral carbon semiconductors Phys. Rev. B 61 12689-92
11. Spagnolatti I, Bernasconi M and Benedek G 2003 Electron-phonon interaction in carbon clathrate hex-c-40 Eur. Phys. J. B 34 63-7 (Pubitemid 41201048)
12. Zipoli F, Bernasconi M and Benedek G 2006 Electron-phonon coupling in halogen-doped carbon clathrates from first principles Phys. Rev. B 74 205408
13. San-Miguel A, Kéghélian P, Blase X, Mélinon P, Perez A, Itié J P, Polian A, Reny E, Cros C and Pouchard M 1999 High pressure behavior of silicon clathrates: a new class of low compressibility materials Phys. Rev. Lett. 83 5290-3
14. 46 Inorg. Chem. 39 56-8
15. 60 Phys. Rev. Lett. 96 076602
16. San-Miguel A and Toulemonde P 2005 High-pressure properties of group IV clathrates High Pressure Res. 25 159-85
17. Mao W L, Mao H K, Eng P J, Trainor T P, Newville M, Kao C C, Heinz D L, Shu J F, Meng Y and Hemley R J 2003 Bonding changes in compressed superhard graphite Science 302 425-7
18. Vienna ab initio package, for more information please see http://www.cms.mpi.univie.ac.at/vasp
19. Blöchl P E 1994 Projector augmented-wave method Phys. Rev. B 50 17953-79
20. Kresse G and Joubert D 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
21. Perdew JP, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8
22. Lee I-H and Martin RM 1997 Applications of the generalized-gradient approximation to atoms, clusters, and solids Phys. Rev. B 56 7197-205
23. Janotti A, Wei S-H and Singh D J 2001 First-principles study of the stability of BN and C Phys. Rev. B 64 174107
24. Murnaghan F 1944 Proc. Natl Acad. Sci. USA 30 244
25. McSkimin H J and Andreatch P Jr 1972 Elastic moduli of diamond as a function of pressure and temperature J. Appl. Phys. 43 2944-8
26. Madelung O (ed) 1991 Landolt-Bornstein Group III Condensed Matter. Data in Science and Technology. Semiconductors: Group IV and III-V Compound (Berlin: Springer)
27. Adams GB, O'Keeffe M, Demkov AA, Sankey OF and Huang Y-M 1994 Wide-band-gap Si in open fourfold-coordinated clathrate structures Phys. Rev. B 49 8048-53
28. Benedek G, Galvani E, Sanguinetti S and Serra S 1995 Hollow diamonds-stability and elastic properties Chem. Phys. Lett. 244 339-44
29. O'Keeffe M, Adams G B and Sankey O F 1998 Duals of Frank-kasper structures as C, Si and Ge clathrates: energetics and structure Phil. Mag. Lett. 78 21-8
30. Perottoni CA and daJornada JAH 2001 The carbon analogues of type-I silicon clathrates J. Phys.: Condens. Matter 13 5981-98
31. Adams G B, Sankey O F, Page J B, O' Keeffe M and Drabold D A 1992 Energetics of large fullerenes-balls, tubes, and capsules Science 256 1792-5
32. San-Miguel A, Mélinon P, Connétable D, Blase X, Tournus F, Reny E, Yamanaka S and Itié J P 2002 Pressure stability and low compressibility of intercalated cagelike materials: the case of silicon clathrates Phys. Rev. B 65 054109
33. San-Miguel A, et al. 2005 Pressure-induced homothetic volume collapse in silicon clathrates Europhys. Lett. 69 556-62
34. 46 clathrate Phys. Rev. B 74 245209
35. Dong J and Sankey O F 1999 Theoretical study of two expanded phases of crystalline germanium: clathrate-I and clathrate-II J. Phys.: Condens. Matter 11 6129-45
36. Blase X 2003 Quasiparticle band structure and screening in silicon and carbon clathrates Phys. Rev. B 67 035211
37. Parlinski K 2003 Phonon software http://wolf.ifj.edu.pl/phonon/
38. Alfè D 1998 Program available at http://chianti.geol.ucl.ac.uk/ ∼dario
39. Kresse G, Furthmuller J and Hafner J 1995 Ab initio force constant approach to phonon dispersion relations of diamond and graphite Europhys. Lett. 32 729-34
40. Alfè D, Price G D and Gillan M J 2001 Thermodynamics of hexagonal-close-packed iron under earth's core conditions Phys. Rev. B 64 045123
41. Connetable D and Blase X 2004 Electronic and superconducting properties of silicon and carbon clathrates Appl. Surf. Sci. 226 289-97