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We perform the first-principles study of the structural properties and the high temperature phase stabilization of Cr, W-doped β-La2Mo2O9. We find that Cr prefers the site with four coordination numbers and W atom preferentially occupies the site with five coordination numbers. The nonlinear dependence of cell parameter on W content in W-doped systems results from the nonlinear change in Mo(W)-O and La-O bond lengths with W content and the decrease of coordination number around W occupied site. The decrease of cohesive energy with the W-doped concentration is conducive to the understanding of the stabilization of the β-La2Mo2-xWxO9 at lower temperature. The appearance of stronger W-O bond leads to the increase of the energy barrier of oxygen-ion concerted motion in W-dopedβ-La2Mo2O9.
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Keywords:
- oxygen-ion conductor /
- first-principle /
- crystal structure /
- phase stabilization
[1] Goodenough J B 1997 Solid State Ionics 94 17
[2] Carrette L, Friedrich K A, Stimming U 2001 Fuel Cells 1 5
[3] Dietz H 1982 Solid State Ionics 6 175
[4] Xiang J, Li L P, Su W H 2003 Acta Phys. Sin. 52 1474 (in Chinese) [向 军、李莉萍、苏文辉 2003 52 1474]
[5] Lacorre P, Goutenoire F, Bohnke O 2000 Nature 404 856
[6] Georges S, Goutenoire F,Altorfer F,Sheptyakov D, Fauth F, Suard E, Lacorre P 2003 Solid State Ionics 161 231
[7] Yang J H, Gu Z H, Wen Z Y, Yan D S 2005 Solid State Ionics 176 523
[8] Gao X M, He T M, Shen Y 2008 J. Alloy Compd. 464 461
[9] Marrero-López D, Canales-Vázquez J, Zhou W Z, Irvinec J T S, Núez P 2006 J. Solid State Chem. 179 278
[10] Georges S, Goutenoire F, Laligant Y, Lacorre P 2003 J. Mater. Chem. 13 2317
[11] Goutenoire F, Isnard O, Suard E, Bohnke O, Laligant Y, Retoux R, Lacorre P 2001 J. Mater. Chem. 11 119
[12] Collado J A, Aranda M A G, Cabeza A, Olivera-Pastor P, Bruque S 2002 J. Solid State Chem. 167 80
[13] Corbel G, Laligant Y, Goutenoire F, Suard E, Lacorre P 2005 Chem. Mater. 17 4678
[14] Hou C J, Li Y D, Wang P J, Liu C S, Wang X P, Fang Q F, Sun D Y 2007 Phys. Rev. B 76 014104
[15] Hou C J, Zhang X, Liu C S, Wang P J, Wang X P, Fang Q F 2008 Chin. Phys. Lett. 25 3342
[16] Kong X S, Hou C J, Hao Q H, Liu C S, Wang X P, Fang Q F 2009 Solid State Ionics 180 946
[17] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Blöchl P E 1994 Phys. Rev. B 50 17953
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901
[22] Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978
[23] Henkelman G, Jónsson H 1999 J. Chem. Phys. 111 7010
[24] Segall M D, Shah R, Pickard C J, Payne M C 1996 Phys. Rev. B 54 16317
[25] Stanek C R, McClellan K J, Uberuaga B P, Sickafus K E, Levy M R, Grimes R W 2007 Phys. Rev. B 75 134101
[26] Denton A R, Ashcroft N W 1991 Phys. Rev. A 43 3161
[27] Stampfl C, Van de Walle C G 1999 Phys. Rev. B 59 5521
[28] Shannon R D 1976 Acta Crystallogr., Sect.A:Found. Crystallogr. 32 751
[29] Wang X P, Li D, Fang Q F, Cheng Z J 2006 Appl. Phys. Lett. 89 021904
[30] Li D, Wang X P, Fang Q F, Wang J X, Li C, Zhuang Z 2007 Phys. Stat. Sol.(a) 204 2270
[1] Goodenough J B 1997 Solid State Ionics 94 17
[2] Carrette L, Friedrich K A, Stimming U 2001 Fuel Cells 1 5
[3] Dietz H 1982 Solid State Ionics 6 175
[4] Xiang J, Li L P, Su W H 2003 Acta Phys. Sin. 52 1474 (in Chinese) [向 军、李莉萍、苏文辉 2003 52 1474]
[5] Lacorre P, Goutenoire F, Bohnke O 2000 Nature 404 856
[6] Georges S, Goutenoire F,Altorfer F,Sheptyakov D, Fauth F, Suard E, Lacorre P 2003 Solid State Ionics 161 231
[7] Yang J H, Gu Z H, Wen Z Y, Yan D S 2005 Solid State Ionics 176 523
[8] Gao X M, He T M, Shen Y 2008 J. Alloy Compd. 464 461
[9] Marrero-López D, Canales-Vázquez J, Zhou W Z, Irvinec J T S, Núez P 2006 J. Solid State Chem. 179 278
[10] Georges S, Goutenoire F, Laligant Y, Lacorre P 2003 J. Mater. Chem. 13 2317
[11] Goutenoire F, Isnard O, Suard E, Bohnke O, Laligant Y, Retoux R, Lacorre P 2001 J. Mater. Chem. 11 119
[12] Collado J A, Aranda M A G, Cabeza A, Olivera-Pastor P, Bruque S 2002 J. Solid State Chem. 167 80
[13] Corbel G, Laligant Y, Goutenoire F, Suard E, Lacorre P 2005 Chem. Mater. 17 4678
[14] Hou C J, Li Y D, Wang P J, Liu C S, Wang X P, Fang Q F, Sun D Y 2007 Phys. Rev. B 76 014104
[15] Hou C J, Zhang X, Liu C S, Wang P J, Wang X P, Fang Q F 2008 Chin. Phys. Lett. 25 3342
[16] Kong X S, Hou C J, Hao Q H, Liu C S, Wang X P, Fang Q F 2009 Solid State Ionics 180 946
[17] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Blöchl P E 1994 Phys. Rev. B 50 17953
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Henkelman G, Uberuaga B P, Jónsson H 2000 J. Chem. Phys. 113 9901
[22] Henkelman G, Jónsson H 2000 J. Chem. Phys. 113 9978
[23] Henkelman G, Jónsson H 1999 J. Chem. Phys. 111 7010
[24] Segall M D, Shah R, Pickard C J, Payne M C 1996 Phys. Rev. B 54 16317
[25] Stanek C R, McClellan K J, Uberuaga B P, Sickafus K E, Levy M R, Grimes R W 2007 Phys. Rev. B 75 134101
[26] Denton A R, Ashcroft N W 1991 Phys. Rev. A 43 3161
[27] Stampfl C, Van de Walle C G 1999 Phys. Rev. B 59 5521
[28] Shannon R D 1976 Acta Crystallogr., Sect.A:Found. Crystallogr. 32 751
[29] Wang X P, Li D, Fang Q F, Cheng Z J 2006 Appl. Phys. Lett. 89 021904
[30] Li D, Wang X P, Fang Q F, Wang J X, Li C, Zhuang Z 2007 Phys. Stat. Sol.(a) 204 2270
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