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Volumn 95, Issue 22, 2009, Pages

Diffuse and doubly split atom occupation in hexagonal LiBH4

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC DISPLACEMENT; B ATOMS; FIRST-PRINCIPLES; HIGH TEMPERATURE; MOLECULAR DYNAMICS SIMULATIONS; SPLIT SITES; SUPERIONIC; THEORETICAL STUDY;

EID: 71949100283     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3264953     Document Type: Article
Times cited : (43)

References (45)
  • 4
    • 34247248195 scopus 로고    scopus 로고
    • Structure and vibrational dynamics of isotopically labeled lithium borohydride using neutron diffraction and spectroscopy
    • DOI 10.1016/j.jssc.2007.01.031, PII S0022459607000734
    • M. R. Hartman, J. J. Rush, T. J. Udovic, R. C. Bowman, Jr., and S. -J. Hwang, J. Solid State Chem. 0022-4596 180, 1298 (2007). 10.1016/j.jssc.2007.01. 031 (Pubitemid 46627725)
    • (2007) Journal of Solid State Chemistry , vol.180 , Issue.4 , pp. 1298-1305
    • Hartman, M.R.1    Rush, J.J.2    Udovic, T.J.3    Bowman Jr., R.C.4    Hwang, S.-J.5
  • 7
    • 0037131853 scopus 로고    scopus 로고
    • 4: II. Raman spectroscopy
    • DOI 10.1016/S0925-8388(02)00668-0, PII S0925838802006680
    • S. Gomes, H. Hagemann, and K. Yvon, J. Alloys Compd. 0925-8388 346, 206 (2002). 10.1016/S0925-8388(02)00668-0 (Pubitemid 35264373)
    • (2002) Journal of Alloys and Compounds , vol.346 , Issue.1-2 , pp. 206-210
    • Gomes, S.1    Hagemann, H.2    Yvon, K.3
  • 10
    • 57649238151 scopus 로고    scopus 로고
    • 0306-0012,. 10.1039/b815553b
    • S. A. Shevlin and Z. X. Guo, Chem. Soc. Rev. 0306-0012 38, 211 (2009). 10.1039/b815553b
    • (2009) Chem. Soc. Rev. , vol.38 , pp. 211
    • Shevlin, S.A.1    Guo, Z.X.2
  • 11
    • 7244257302 scopus 로고    scopus 로고
    • 1089-5639,. 10.1021/jp048829d
    • Q. Ge, J. Phys. Chem. A 1089-5639 108, 8682 (2004). 10.1021/jp048829d
    • (2004) J. Phys. Chem. A , vol.108 , pp. 8682
    • Ge, Q.1
  • 13
    • 33750921439 scopus 로고    scopus 로고
    • Role of charge in destabilizing AlH4 and BH4 complex anions for hydrogen storage applications: Ab initio density functional calculations
    • DOI 10.1103/PhysRevB.74.193405
    • A. J. Du, S. C. Smith, and G. Q. Lu, Phys. Rev. B 0163-1829 74, 193405 (2006). 10.1103/PhysRevB.74.193405 (Pubitemid 44730256)
    • (2006) Physical Review B - Condensed Matter and Materials Physics , vol.74 , Issue.19 , pp. 193405
    • Du, A.J.1    Smith, S.C.2    Lu, G.Q.3
  • 15
    • 34547803837 scopus 로고    scopus 로고
    • 0163-1829 10.1103/PhysRevB.73.174302
    • T. J. Frankcombe and G. -J. Kroes, Phys. Rev. B 0163-1829 73, 174302 (2006). 10.1103/PhysRevB.73.174302
    • (2006) Phys. Rev. B , vol.73 , pp. 174302
    • Frankcombe, T.J.1    Kroes, -J.G.2
  • 16
    • 24944465706 scopus 로고    scopus 로고
    • 4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases
    • DOI 10.1063/1.2042632, 111904
    • J. K. Kang, S. Y. Kim, Y. S. Han, R. P. Muller, and W. A. Goddard III, Appl. Phys. Lett. 0003-6951 87, 111904 (2005). 10.1063/1.2042632 (Pubitemid 41330858)
    • (2005) Applied Physics Letters , vol.87 , Issue.11 , pp. 1-3
    • Kang, J.K.1    Kim, S.Y.2    Han, Y.S.3    Muller, R.P.4    Goddard III, W.A.5
  • 18
    • 33748676871 scopus 로고    scopus 로고
    • Łodziana and Vegge reply
    • DOI 10.1103/PhysRevLett.97.119602
    • Z. Lodziana and T. Vegge, Phys. Rev. Lett. 0031-9007 97, 119602 (2006). 10.1103/PhysRevLett.97.119602 (Pubitemid 44396691)
    • (2006) Physical Review Letters , vol.97 , Issue.11 , pp. 119602
    • Lodziana, Z.1    Vegge, T.2
  • 20
    • 38749106174 scopus 로고    scopus 로고
    • Predicting enthalpies of molecular substances: Application to LiBH4
    • DOI 10.1103/PhysRevLett.100.040602
    • N. A. Zarkevich and D. D. Johnson, Phys. Rev. Lett. 0031-9007 100, 040602 (2008). 10.1103/PhysRevLett.100.040602 (Pubitemid 351185675)
    • (2008) Physical Review Letters , vol.100 , Issue.4 , pp. 040602
    • Zarkevich, N.A.1    Johnson, D.D.2
  • 26
    • 0042113153 scopus 로고
    • 0096-8250 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 0096-8250 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 31
  • 32
    • 0000812184 scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.51.11190
    • F. Gygi, Phys. Rev. B 0163-1829 51, 11190 (1995). 10.1103/PhysRevB.51. 11190
    • (1995) Phys. Rev. B , vol.51 , pp. 11190
    • Gygi, F.1
  • 33
    • 33646887390 scopus 로고
    • 0025-5610,. 10.1007/BF01589116
    • D. C. Liu and J. Nocedal, Math. Program. 0025-5610 45, 503 (1989). 10.1007/BF01589116
    • (1989) Math. Program. , vol.45 , pp. 503
    • Liu, D.C.1    Nocedal, J.2
  • 34
    • 2442519470 scopus 로고    scopus 로고
    • 1052-6234,. 10.1137/S1052623497319973
    • P. E. Gill and M. W. Leonard, SIAM J. Optim. 1052-6234 14, 380 (2003). 10.1137/S1052623497319973
    • (2003) SIAM J. Optim. , vol.14 , pp. 380
    • Gill, P.E.1    Leonard, M.W.2
  • 35
    • 0036302546 scopus 로고    scopus 로고
    • 0031-9015,. 10.1143/JPSJ.71.197
    • E. Tsuchida, J. Phys. Soc. Jpn. 0031-9015 71, 197 (2002). 10.1143/JPSJ.71.197
    • (2002) J. Phys. Soc. Jpn. , vol.71 , pp. 197
    • Tsuchida, E.1
  • 37
    • 0034702646 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1287333
    • T. Morishita, J. Chem. Phys. 0021-9606 113, 2976 (2000). 10.1063/1.1287333
    • (2000) J. Chem. Phys. , vol.113 , pp. 2976
    • Morishita, T.1
  • 39
    • 71949085777 scopus 로고    scopus 로고
    • See EPAPS supplementary material at E-APPLAB-95-054946 for x-ray diffraction patterns by FPMD and experiments and the Rietveld analysis results
    • See EPAPS supplementary material at http://dx.doi.org/10.1063/1.3264953 E-APPLAB-95-054946 for x-ray diffraction patterns by FPMD and experiments and the Rietveld analysis results.
  • 40
    • 33646645869 scopus 로고    scopus 로고
    • 0255-5476,. 10.4028/www.scientific.net/MSF.321-324.198
    • F. Izumi and T. Ikeda, Mater. Sci. Forum 0255-5476 321, 198 (2000). 10.4028/www.scientific.net/MSF.321-324.198
    • (2000) Mater. Sci. Forum , vol.321 , pp. 198
    • Izumi, F.1    Ikeda, T.2
  • 41
    • 0001405874 scopus 로고
    • 0907-4449,. 10.1107/S0365110X66000318
    • W. J. A. M. Peterse, Acta Crystallogr. 0907-4449 20, 147 (1966). 10.1107/S0365110X66000318
    • (1966) Acta Crystallogr. , vol.20 , pp. 147
    • Peterse, W.J.A.M.1
  • 42
    • 36549072949 scopus 로고    scopus 로고
    • Theoretical study of light-metal tetrahydroborates
    • DOI 10.1134/S0036023607110198
    • O. P. Charkin, Russ. J. Inorg. Chem. 0036-0236 52, 1746 (2007). 10.1134/S0036023607110198 (Pubitemid 350176524)
    • (2007) Russian Journal of Inorganic Chemistry , vol.52 , Issue.11 , pp. 1746-1757
    • Charkin, O.P.1
  • 43
    • 4243690324 scopus 로고    scopus 로고
    • 0163-1829,. 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B 0163-1829 56, 12847 (1997). 10.1103/PhysRevB.56.12847
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 45
    • 43749120253 scopus 로고    scopus 로고
    • VESTA: A three-dimensional visualization system for electronic and structural analysis
    • DOI 10.1107/S0021889808012016, PII S0021889808012016
    • K. Momma and F. Izumi, J. Appl. Crystallogr. 0021-8898 41, 653 (2008). 10.1107/S0021889808012016 (Pubitemid 351693898)
    • (2008) Journal of Applied Crystallography , vol.41 , Issue.3 , pp. 653-658
    • Momma, K.1    Izumi, F.2


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