Potassium under pressure: A pseudobinary ionic compound

Physical Review Letters

Volumn 103, Issue 11, 2009, Pages

  Marques M ^a   Ackland, G J ^a   Lundegaard, L F ^a   Stinton, G ^a   Nelmes, R J ^a   McMahon, M I ^a   Contreras Garcia J ^b  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDINGS; CLOSE PACKED STRUCTURES; FREE ELECTRON; FUNCTION OF PRESSURE; INTERMEDIATE PRESSURES; IONIC COMPOUNDS; ISO-STRUCTURAL TRANSITION; METALLIC STRUCTURES; PSEUDO-BINARIES; SPACE GROUPS;

CHEMICAL BONDS;

POTASSIUM;

EID: 69949146609     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.103.115501     Document Type: Article

References (23)

1. E.Yu. Tonkov and E.G. Ponyatovsky, Phase Transformations of Elements Under High Pressure (CRC, London, 2005).
2. B. Rousseau and N.W. Ashcroft, Phys. Rev. Lett. 101, 046407 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.101.046407
3. G.J. Ackland, Rep. Prog. Phys. 64, 483 (2001). RPPHAG 0034-4885 10.1088/0034-4885/64/4/202
4. M.I. McMahon, Phys. Rev. B PRBMDO 1098-0121 74, 140102(R) (2006). 10.1103/PhysRevB.74.140102
5. L.F. Lundegaard, Phys. Rev. B PRBMDO 1098-0121 80, 020101(R) (2009). 10.1103/PhysRevB.80.020101
6. Y. Ma, Nature (London) NATUAS 0028-0836 458, 182 (2009). 10.1038/nature07786
7. Y. Ma, A.R. Oganov, and Y. Xie, Phys. Rev. B PRBMDO 1098-0121 78, 014102 (2008). 10.1103/PhysRevB.78.014102
8. S.K. Reed and G.J. Ackland, Phys. Rev. Lett. 84, 5580 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.5580
9. G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 54, 11169 (1996). 10.1103/PhysRevB.54.11169
10. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
11. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 59, 1758 (1999). 10.1103/PhysRevB.59.1758
12. H.J. Monkhorst and J.D. Pack, Phys. Rev. B PLRBAQ 0556-2805 13, 5188 (1976). 10.1103/PhysRevB.13.5188
13. A. Vegas, Acta Crystallogr. Sect. B ASBSDK 0108-7681 62, 220 (2006). 10.1107/S0108768105039303
14. Phonons were calculated using the QUANTUM-ESPRESSO code, available at http://www.quantum-espresso.org.
15. N.D. Drummond and G.J. Ackland, Phys. Rev. B PRBMDO 0163-1829 65, 184104 (2002). 10.1103/PhysRevB.65.184104
16. G.J. Ackland, J. Phys. Condens. Matter JCOMEL 0953-8984 14, 2975 (2002). 10.1088/0953-8984/14/11/311
17. See EPAPS Document No. E-PRLTAO-103-057937 for details of structural parameters and DOS of K-oP8, and ELF isosurfaces and planes of K-hP4. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
18. A.D. Becke and K.E. Edgecombe, J. Chem. Phys. 92, 5397 (1990). JCPSA6 0021-9606 10.1063/1.458517
19. B. Silvi and A. Savin, Nature (London) NATUAS 0028-0836 371, 683 (1994). 10.1038/371683a0
20. J. Contreras-García, J. Chem. Theory Comput. 1549-9618 5, 164 (2009). 10.1021/ct800420n
21. R. Dovesi, http://www.crystal.unito.it.
22. G.J. Ackland and I.R. Macleod, New J. Phys. 6, 138 (2004). NJOPFM 1367-2630 10.1088/1367-2630/6/1/138
23. V. Degtyereva and O. Degtyereva (unpublished).