First-principles elastic and thermal properties of TiO2: A phonon approach

Journal of Physics Condensed Matter

Volumn 22, Issue 1, 2010, Pages

  Shojaee, E ^a   Mohammadizadeh, M R ^a,b  

^a UNIVERSITY OF TEHRAN   (Iran)

^b INSTITUTE FOR RESEARCH IN FUNDAMENTAL SCIENCES IPM   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ACOUSTIC BRANCHES; BORN EFFECTIVE CHARGE; DENSITY FUNCTIONAL PERTURBATION THEORY; DENSITY OF STATE; DIELECTRIC TENSORS; ELASTIC CONSTANT TENSOR; FIRST BRILLOUIN ZONE; FIRST-PRINCIPLES; GENERALIZED GRADIENT APPROXIMATIONS; HEAT CAPACITIES; MECHANICAL AND THERMAL PROPERTIES; PHONON BANDS; ROOM TEMPERATURE; RUTILE PHASIS; SOUND VELOCITIES; SYMMETRY DIRECTION; THERMAL PROPERTIES; TIO;

BAND STRUCTURE; CRYSTAL SYMMETRY; DEBYE TEMPERATURE; DENSITY FUNCTIONAL THEORY; MATERIALS PROPERTIES; MECHANICAL PROPERTIES; OXIDE MINERALS; PERTURBATION TECHNIQUES; PHONONS; SPECIFIC HEAT; TENSORS; TITANIUM DIOXIDE; TITANIUM OXIDES;

ELASTIC CONSTANTS;

EID: 72249103645     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/1/015401     Document Type: Article

References (61)

1. McSkimin H J 1961 J. Acoust. Soc. Am. 33 12
2. Damzen M J 2003 Stimulated Brillouin Scattering, Fundamentals and Application (Bristol, MA: Institute of Physics Publishing)
3. Iuga M, Steinle-Neumann G and Meinhardt J 2007 Eur. Phys. J. B 58 127
4. Kameli P, Salamati H, Eshraghi M and Mohammadizadeh M R 2005 J. Appl. Phys. 98 043908
5. Ashkarran A A and Mohammadizadeh M R 2008 Mater. Res. Bull. 43 522
6. Ashkarran A A and Mohammadizadeh M R 2007 Eur. Phys. J. Appl. Phys. 40 155
7. Pourmand M and Mohammadizadeh M R 2008 Curr. Nanosci. 4 151 and references therein
8. Muscat J, Swamy V and Harrison N M 2002 Phys. Rev. B 65 224112
9. Mattesini M, de Almeida J S, Dubrovinsky L, Dubrovinskaia N, Johansson B and Ahuja R 2004 Phys. Rev. B 70 212101
10. Swamy V and Muddle B C 2007 Phys. Rev. Lett. 98 035502
11. Dewhurst J K and Lowther J E 2001 Phys. Rev. B 64 014104
12. Jones R O and Gunnarsson O 1989 Rev. Mod. Phys. 61 689
13. Ghanbarian V and Mohammadizadeh M R 2008 Phys. Rev. B 78 144505
14. Ghanbarian V and Mohammadizadeh M R 2008 Eur. Phys. J. B 61 309
15. Ghanbarian V and Mohammadizadeh M R 2006 Phys. Status Solidi c 3 3122
16. Anisimov V I, Korotin M A, Nekrasov I A and Mylnikova A S 2005 arXiv:con-mat/0503625 v1
17. Wang Y and Doren D J 2005 Solid State Commun. 136 142
18. Janisch R and Spaldin N A 2006 Phys. Rev. B 73 035201
19. Lee C and Gonze X 1994 Phys. Rev. B 49 14730
20. Lee C, Ghosez P and Gonze X 1994 Phys. Rev. B 50 13379
21. Montanari B and Harrison N M 2002 Chem. Phys. Lett. 364 528
22. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
23. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
24. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
25. Perdew J P 1991 Electronic Structure of Solids vol 91 ed P Ziesche and H Eschrig (Berlin: Akademie Verlag) p11
26. Sikora R 2005 J. Phys. Chem. Solids 66 1069
27. Mikami M, Nakamura S, Kitao O and Arakawa H 2002 Phys. Rev. B 66 155213
28. Gürel T and Eryigit R 2006 Phys. Rev. B 74 014302
29. Shi S, Ke X, Ouyang C, Zhang H, Ding H, Tang Y, Zhou W, Li P, Lei M and Tang W 2009 J. Power Sources 194 830
30. Savrasov S Y and Kotliar G 2003 Phys. Rev. Lett. 90 056401
31. Pisani L and Valenti R 2005 Phys. Rev. B 71 180409(R)
32. Goffinet M, Hermet P, Bilc D I and Ghosez Ph 2009 Phys. Rev. B 79 014403
33. Lazzeri M, Attaccalite C, Wirtz L and Mauri F 2008 Phys. Rev. B 78 081406(R)
34. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Corso A D, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P and Wentzcovitch R M 2009 J. Phys.: Condens. Matter 21 395502
35. Giannozzi P, de Gironcoli S, Pavone P and Baroni S 1991 Phys. Rev. B 43 7231
36. Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
37. Gonze X and Lee C 1997 Phys. Rev. B 55 10355
38. Howard C, Sabine T M and Dickson F 1991 Acta Crystallogr. B 47 462
39. Akbarzadeh H and Mohammadizadeh M R 1997 Comput. Mater. Sci. 8 335
40. Vanderbilt D 1990 Phys. Rev. B 41 7892
41. Monkhorst H and Pack J 1976 Phys. Rev. B 13 5188
42. Lazzeri M, Vittadini A and Selloni A 2001 Phys. Rev. B 63 155409
43. Auld B 1973 Acoustic Fields and Waves in Solids vol 1 (New York: Wiley)
44. Gonzalez R J, Zallen R and Berger H 1997 Phys. Rev. B 55 7014
45. Fateley W G, Dollish F R, McDevitt N and Bentley F F 1972 Infrared and Raman Selection Rules for Molecular and Lattice Vibrations: the Correlation Method (New York: Wiley)
46. Ohsaka T, Izumi F and Fujiki Y 1978 J. Raman Spectrosc. 7 321
47. Traylor J G, Smith H G, Nicklow R M and Wilkinson M K 1971 Phys. Rev. B 3 3457
48. Porto S P S, Fleury P A and Damen T C 1967 Phys. Rev. 154 522
49. Eagles D M 1964 J. Phys. Chem. Solids 25 1243
50. Pick R M, Cohen M H and Martin R M 1970 Phys. Rev. B 1 910
51. Arlt T, Bermejo M, Blanco M A, Gerward L, Jiang J Z, Olsen J S and Recio J M 2000 Phys. Rev. B 61 14414
52. Sandin T R and Keesom P H 1969 Phys. Rev. 177 1370
53. Wu A Y and Sladek R J 1982 Phys. Rev. B 25 5230
54. Gerward L and Olsen J S 1997 J. Appl. Crystallogr. 30 259
55. Howard Shomate C 1947 J. Am. Chem. Soc. 69 218
56. Swamy V and Dubrovinsky L S 2001 J. Phys. Chem. Solids 62 673
57. Reuss A 1929 Z. Angew. Math. Mech. 9 49
58. Voigt W 1889 Wied. Ann. 38 573
59. Glassford K M and Chelikowsky J R 1992 Phys. Rev. B 46 1284
60. Fritz I J 1974 J. Phys. Chem. Solids 35 817
61. Manghnani M H, Fisher E S and Brower W S Jr 1972 J. Phys. Chem. Solids 33 2149