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Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 13, 2010, Pages

Soft modes in strained and unstrained rutile TiO2

(4) Mitev, Pavlin D a,b Hermansson, Kersti a,b Montanari, Barbara c Refson, Keith c

a UPPSALA UNIVERSITY (Sweden)

b ROYAL INSTITUTE OF TECHNOLOGY (Sweden)

c RUTHERFORD APPLETON LABORATORY (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955195052 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.81.134303 Document Type: Article

Times cited : (46)

References (50)

1
- 0037233037
- 10.1016/S0167-5729(02)00100-0
- U. Diebold, Surf. Sci. Rep. 48, 53 (2003). 10.1016/S0167-5729(02)00100-0
- (2003) Surf. Sci. Rep. , vol.48 , pp. 53
- Diebold, U.¹

2
- 4243274489
- 10.1103/PhysRev.124.1719
- R. A. Parker, Phys. Rev. 124, 1719 (1961). 10.1103/PhysRev.124.1719
- (1961) Phys. Rev. , vol.124 , pp. 1719
- Parker, R.A.¹

3
- 36248946729
- 2(1 1 0) from molecular dynamics and lattice dynamics at 300 K: Variable-charge model results
- DOI 10.1016/j.susc.2007.08.031, PII S0039602807008606
- P. D. Mitev and K. Hermansson, Surf. Sci. 601, 5359 (2007). 10.1016/j.susc.2007.08.031 (Pubitemid 350122639)
- (2007) Surface Science , vol.601 , Issue.23 , pp. 5359-5367
- Mitev, P.D.¹ Hermansson, K.²

4
- 0001185827
- 10.1103/PhysRevB.50.13379
- C. Lee, P. Ghosez, and X. Gonze, Phys. Rev. B 50, 13379 (1994). 10.1103/PhysRevB.50.13379
- (1994) Phys. Rev. B , vol.50 , pp. 13379
- Lee, C.¹ Ghosez, P.² Gonze, X.³

5
- 0442279597
- 10.1088/0953-8984/16/3/008
- B. Montanari and N. M. Harrison, J. Phys.: Condens. Matter 16, 273 (2004). 10.1088/0953-8984/16/3/008
- (2004) J. Phys.: Condens. Matter , vol.16 , pp. 273
- Montanari, B.¹ Harrison, N.M.²

6
- 0037120751
- 10.1016/S0009-2614(02)01401-X
- B. Montanari and N. M. Harrison, Chem. Phys. Lett. 364, 528 (2002). 10.1016/S0009-2614(02)01401-X
- (2002) Chem. Phys. Lett. , vol.364 , pp. 528
- Montanari, B.¹ Harrison, N.M.²

7
- 18844394761
- 2
- DOI 10.1016/j.jpcs.2005.01.007, PII S0022369705000430
- R. Sikora, J. Phys. Chem. Solids 66, 1069 (2005). 10.1016/j.jpcs.2005.01. 007 (Pubitemid 40691184)
- (2005) Journal of Physics and Chemistry of Solids , vol.66 , Issue.6 , pp. 1069-1073
- Sikora, R.¹

8
- 0035535380
- 10.1103/RevModPhys.73.515
- S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
- (2001) Rev. Mod. Phys. , vol.73 , pp. 515
- Baroni, S.¹ De Gironcoli, S.² Dal Corso, A.³ Giannozzi, P.⁴

9
- 0141876714
- 10.1103/PhysRevB.66.155213
- M. Mikami, S. Nakamura, O. Kitao, and H. Arakawa, Phys. Rev. B 66, 155213 (2002). 10.1103/PhysRevB.66.155213
- (2002) Phys. Rev. B , vol.66 , pp. 155213
- Mikami, M.¹ Nakamura, S.² Kitao, O.³ Arakawa, H.⁴

10
- 20144380685
- First principles methods using CASTEP
- DOI 10.1524/zkri.220.5.567.65075
- S. J. Clark, M. D. Segall, C. J. Pickard, Ph. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5.567.65075 (Pubitemid 40778242)
- (2005) Zeitschrift fur Kristallographie , vol.220 , Issue.5-6 , pp. 567-570
- Clark, S.J.¹ Segall, M.D.² Pickard, C.J.³ Hasnip, P.J.⁴ Probert, M.I.J.⁵ Refson, K.⁶ Payne, M.C.⁷

11
- 33646036745
- Variational density-functional perturbation theory for dielectrics and lattice dynamics
- DOI 10.1103/PhysRevB.73.155114
- K. Refson, P. R. Tulip, and S. J. Clark, Phys. Rev. B 73, 155114 (2006). 10.1103/PhysRevB.73.155114 (Pubitemid 43608290)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.15 , pp. 155114
- Refson, K.¹ Tulip, P.R.² Clark, S.J.³

12
- 26144450583
- 10.1103/PhysRevB.23.5048
- J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

13
- 0000824211
- 10.1103/PhysRevB.41.1227
- A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). 10.1103/PhysRevB.41.1227
- (1990) Phys. Rev. B , vol.41 , pp. 1227
- Rappe, A.M.¹ Rabe, K.M.² Kaxiras, E.³ Joannopoulos, J.D.⁴

14
- 0001667416
- 10.1103/PhysRevB.55.2005
- N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng, Phys. Rev. B 55, 2005 (1997). 10.1103/PhysRevB.55.2005
- (1997) Phys. Rev. B , vol.55 , pp. 2005
- Holzwarth, N.A.W.¹ Matthews, G.E.² Dunning, R.B.³ Tackett, A.R.⁴ Zeng, Y.⁵

15
- 0001139472
- 10.1103/PhysRevB.47.4174
- J. S. Lin, A. Qteish, M. C. Payne, and V. Heine, Phys. Rev. B 47, 4174 (1993). 10.1103/PhysRevB.47.4174
- (1993) Phys. Rev. B , vol.47 , pp. 4174
- Lin, J.S.¹ Qteish, A.² Payne, M.C.³ Heine, V.⁴

16
- 1842816907
- 10.1103/PhysRevB.13.5188
- H. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.¹ Pack, J.²

17
- 0001638584
- 10.1107/S0108768187097921
- R. Restori, D. Schwarzenbach, and J. R. Schneider, Acta Crystallogr., Sect. B: Struct. Sci. 43, 251 (1987). 10.1107/S0108768187097921
- (1987) Acta Crystallogr., Sect. B: Struct. Sci. , vol.43 , pp. 251
- Restori, R.¹ Schwarzenbach, D.² Schneider, J.R.³

18
- 36849102568
- 10.1063/1.1676569
- S. C. Abrahams and J. L. Bernstein, J. Chem. Phys. 55, 3206 (1971). 10.1063/1.1676569
- (1971) J. Chem. Phys. , vol.55 , pp. 3206
- Abrahams, S.C.¹ Bernstein, J.L.²

19
- 33845281352
- 10.1021/ja00246a021
- J. K. Burdett, T. Hughbanks, G. J. Miller, J. W. Richardson, and J. V. Smith, J. Am. Chem. Soc. 109, 3639 (1987). 10.1021/ja00246a021
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 3639
- Burdett, J.K.¹ Hughbanks, T.² Miller, G.J.³ Richardson, J.W.⁴ Smith, J.V.⁵

20
- 77955208947
- Ph.D. thesis, Polytechnique Federale de Lausanne
- G. Cangiani, Ph.D. thesis, Polytechnique Federale de Lausanne, 2003.
- (2003)
- Cangiani, G.¹

21
- 34247401748
- 2 rutile and anatase polytypes: Performances of different exchange-correlation functionals
- DOI 10.1063/1.2717168
- F. Labat, P. Baranek, C. Domain, C. Minot, and C. Adamo, J. Chem. Phys. 126, 154703 (2007). 10.1063/1.2717168 (Pubitemid 46644950)
- (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154703
- Labat, F.¹ Baranek, P.² Domain, C.³ Minot, C.⁴ Adamo, C.⁵

22
- 0000648910
- 10.1103/PhysRevB.49.14730
- C. Lee and X. Gonze, Phys. Rev. B 49, 14730 (1994). 10.1103/PhysRevB.49. 14730
- (1994) Phys. Rev. B , vol.49 , pp. 14730
- Lee, C.¹ Gonze, X.²

23
- 0000352502
- 10.1103/PhysRevB.7.1131
- G. A. Samara and P. S. Peercy, Phys. Rev. B 7, 1131 (1973). 10.1103/PhysRevB.7.1131
- (1973) Phys. Rev. B , vol.7 , pp. 1131
- Samara, G.A.¹ Peercy, P.S.²

24
- 0000008249
- 10.1088/0953-8984/2/19/007
- G. P. Francis and M. C. Payne, J. Phys.: Condens. Matter 2, 4395 (1990). 10.1088/0953-8984/2/19/007
- (1990) J. Phys.: Condens. Matter , vol.2 , pp. 4395
- Francis, G.P.¹ Payne, M.C.²

25
- 0001096933
- 10.1103/PhysRevB.55.10355
- X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). 10.1103/PhysRevB.55. 10355
- (1997) Phys. Rev. B , vol.55 , pp. 10355
- Gonze, X.¹ Lee, C.²

26
- 0041329260
- 10.1103/PhysRevLett.78.4063
- K. Parlinski, Z.-Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997). 10.1103/PhysRevLett.78.4063
- (1997) Phys. Rev. Lett. , vol.78 , pp. 4063
- Parlinski, K.¹ Li, Z.-Q.² Kawazoe, Y.³

27
- 0001666575
- 10.1103/PhysRevB.59.12471
- N. J. Ramer and A. M. Rappe, Phys. Rev. B 59, 12471 (1999). 10.1103/PhysRevB.59.12471
- (1999) Phys. Rev. B , vol.59 , pp. 12471
- Ramer, N.J.¹ Rappe, A.M.²

28
- 0000962805
- 10.1103/PhysRevB.3.3457
- J. G. Traylor, H. G. Smith, R. M. Nicklow, and M. K. Wilkinson, Phys. Rev. B 3, 3457 (1971). 10.1103/PhysRevB.3.3457
- (1971) Phys. Rev. B , vol.3 , pp. 3457
- Traylor, J.G.¹ Smith, H.G.² Nicklow, R.M.³ Wilkinson, M.K.⁴

29
- 0000842762
- 10.1016/0022-3697(64)90022-8
- D. M. Eagles, J. Phys. Chem. Solids 25, 1243 (1964). 10.1016/0022- 3697(64)90022-8
- (1964) J. Phys. Chem. Solids , vol.25 , pp. 1243
- Eagles, D.M.¹

30
- 36049052909
- 10.1103/PhysRev.154.522
- S. P. S. Porto, P. A. Fleury, and T. C. Damen, Phys. Rev. 154, 522 (1967). 10.1103/PhysRev.154.522
- (1967) Phys. Rev. , vol.154 , pp. 522
- Porto, S.P.S.¹ Fleury, P.A.² Damen, T.C.³

31
- 77955210455
- M.Sc. thesis, King's College London
- A. Agarwal, M.Sc. thesis, King's College London, 2005.
- (2005)
- Agarwal, A.¹

32
- 77955183540
- See supplementary material at http://link.aps.org/supplemental/10.1103/ PhysRevB.81.134303 for additional table, figures, and movie.

33
- 0000929297
- 10.1088/0953-8984/9/37/017
- G. J. Ackland, M. C. Warren, and S. J. Clark, J. Phys.: Condens. Matter 9, 7861 (1997). 10.1088/0953-8984/9/37/017
- (1997) J. Phys.: Condens. Matter , vol.9 , pp. 7861
- Ackland, G.J.¹ Warren, M.C.² Clark, S.J.³

34
- 77955214889
- (private communication)
- M. Hoesch (private communication).
- Hoesch, M.¹

35
- 34347399094
- 10.1103/PhysRevB.75.241403
- G. Cabailh, X. Torrelles, R. Lindsay, O. Bikondoa, I. Joumard, J. Zegenhagen, and G. Thornton, Phys. Rev. B 75, 241403 (R) (2007). 10.1103/PhysRevB.75.241403
- (2007) Phys. Rev. B , vol.75 , pp. 241403
- Cabailh, G.¹ Torrelles, X.² Lindsay, R.³ Bikondoa, O.⁴ Joumard, I.⁵ Zegenhagen, J.⁶ Thornton, G.⁷

36
- 18844465751
- 10.1103/PhysRevB.68.035409
- E. A. Akhadov, S. A. Safron, J. G. Skofronick, D. H. Van Winkle, F. A. Flaherty, and R. Fatema, Phys. Rev. B 68, 035409 (2003). 10.1103/PhysRevB.68. 035409
- (2003) Phys. Rev. B , vol.68 , pp. 035409
- Akhadov, E.A.¹ Safron, S.A.² Skofronick, J.G.³ Van Winkle, D.H.⁴ Flaherty, F.A.⁵ Fatema, R.⁶

37
- 42749102463
- 10.1103/PhysRevB.70.035419
- T. Bredow, L. Giordano, F. Cinquini, and G. Pacchioni, Phys. Rev. B 70, 035419 (2004). 10.1103/PhysRevB.70.035419
- (2004) Phys. Rev. B , vol.70 , pp. 035419
- Bredow, T.¹ Giordano, L.² Cinquini, F.³ Pacchioni, G.⁴

38
- 5444236256
- 10.1063/1.1790596
- G. Li, J. Boerio-Goates, B. F. Woodfield, and L. Li, Appl. Phys. Lett. 85, 2059 (2004). 10.1063/1.1790596
- (2004) Appl. Phys. Lett. , vol.85 , pp. 2059
- Li, G.¹ Boerio-Goates, J.² Woodfield, B.F.³ Li, L.⁴

39
- 0008738853
- 10.1088/0953-8984/10/25/002
- M. J. Harris, M. T. Dove, I. P. Swainson, and M. E. Hagen, J. Phys.: Condens. Matter 10, L423 (1998). 10.1088/0953-8984/10/25/002
- (1998) J. Phys.: Condens. Matter , vol.10 , pp. 423
- Harris, M.J.¹ Dove, M.T.² Swainson, I.P.³ Hagen, M.E.⁴

40
- 2742512129
- 10.1039/a906386b
- N. M. Harrison, X.-G. Wang, J. Muscat, M. Scheffler, and X. G. Wang, Faraday Discuss. 114, 305 (1999). 10.1039/a906386b
- (1999) Faraday Discuss. , vol.114 , pp. 305
- Harrison, N.M.¹ Wang, X.-G.² Muscat, J.³ Scheffler, M.⁴ Wang, X.G.⁵

41
- 35949006225
- 10.1103/PhysRevB.49.16721
- M. Ramamoorthy, D. Vanderbilt, and R. D. King-Smith, Phys. Rev. B 49, 16721 (1994). 10.1103/PhysRevB.49.16721
- (1994) Phys. Rev. B , vol.49 , pp. 16721
- Ramamoorthy, M.¹ Vanderbilt, D.² King-Smith, R.D.³

42
- 33645994203
- 10.1088/0953-8984/18/17/009
- A. Kiejna, T. Pabisiak, and S. W. Gao, J. Phys.: Condens. Matter 18, 4207 (2006). 10.1088/0953-8984/18/17/009
- (2006) J. Phys.: Condens. Matter , vol.18 , pp. 4207
- Kiejna, A.¹ Pabisiak, T.² Gao, S.W.³

43
- 33244477845
- Revisiting the (110) surface structure of TiO2: A theoretical analysis
- DOI 10.1103/PhysRevB.73.073403, 073403
- S. J. Thompson and S. P. Lewis, Phys. Rev. B 73, 073403 (2006). 10.1103/PhysRevB.73.073403 (Pubitemid 43276787)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.7 , pp. 1-4
- Thompson, S.J.¹ Lewis, S.P.²

44
- 30744463250
- 2 (110) surface: Obtaining converged structural properties from first-principles calculations
- DOI 10.1063/1.2136158, 024708
- K. J. Hameeuw, G. Cantele, D. Ninno, F. Trani, and G. Iadonisi, J. Chem. Phys. 124, 024708 (2006). 10.1063/1.2136158 (Pubitemid 43100235)
- (2006) Journal of Chemical Physics , vol.124 , Issue.2 , pp. 1-8
- Hameeuw, K.J.¹ Cantele, G.² Ninno, D.³ Trani, F.⁴ Iadonisi, G.⁵

45
- 33947505333
- 10.1007/s00214-006-0189-y
- H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, and H. Catalette, Theor. Chem. Acc. 117, 565 (2007). 10.1007/s00214-006-0189-y
- (2007) Theor. Chem. Acc. , vol.117 , pp. 565
- Perron, H.¹ Domain, C.² Roques, J.³ Drot, R.⁴ Simoni, E.⁵ Catalette, H.⁶

46
- 33144459490
- Thickness dependence of the atomic and electronic structures of Ti O2 rutile (110) slabs and the effects on the electronic and magnetic properties of supported clusters of Pd and Rh
- DOI 10.1103/PhysRevB.73.075401, 075401
- P. Murugan, V. Kumar, and Y. Kawazoe, Phys. Rev. B 73, 075401 (2006). 10.1103/PhysRevB.73.075401 (Pubitemid 43270765)
- (2006) Physical Review B - Condensed Matter and Materials Physics , vol.73 , Issue.7 , pp. 1-10
- Murugan, P.¹ Kumar, V.² Kawazoe, Y.³

47
- 0001141299
- 10.1103/PhysRevB.55.15919
- P. J. D. Lindan, N. M. Harrison, M. J. Gillan, and J. A. White, Phys. Rev. B 55, 15919 (1997). 10.1103/PhysRevB.55.15919
- (1997) Phys. Rev. B , vol.55 , pp. 15919
- Lindan, P.J.D.¹ Harrison, N.M.² Gillan, M.J.³ White, J.A.⁴

48
- 0031197466
- 10.1016/S0039-6028(97)00265-3
- S. P. Bates, M. J. Gillan, and C. Kresse, Surf. Sci. 385, 386 (1997). 10.1016/S0039-6028(97)00265-3
- (1997) Surf. Sci. , vol.385 , pp. 386
- Bates, S.P.¹ Gillan, M.J.² Kresse, C.³

49
- 27744531029
- Revisiting the surface structure of TiO2(110): A quantitative low-energy electron diffraction study
- DOI 10.1103/PhysRevLett.94.246102, 246102
- R. Lindsay, A. Wander, A. Ernst, B. Montanari, G. Thornton, and N. M. Harrison, Phys. Rev. Lett. 94, 246102 (2005). 10.1103/PhysRevLett.94.246102 (Pubitemid 41636487)
- (2005) Physical Review Letters , vol.94 , Issue.24 , pp. 1-4
- Lindsay, R.¹ Wander, A.² Ernst, A.³ Montanari, B.⁴ Thornton, G.⁵ Harrison, N.M.⁶

50
- 72249103645
- 10.1088/0953-8984/22/1/015401
- E. Shojaee and M. R. Mohammadizadeh, J. Phys.: Condens. Matter 22, 015401 (2010). 10.1088/0953-8984/22/1/015401
- (2010) J. Phys.: Condens. Matter , vol.22 , pp. 015401
- Shojaee, E.¹ Mohammadizadeh, M.R.²

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