Electronic structure of ZrTiO4 and HfTiO4: Self-consistent cluster calculations and X-ray spectroscopy studies

Journal of Physics and Chemistry of Solids

Volumn 72, Issue 2, 2011, Pages 83-89

  Lavrentyev, A A ^a   Gabrelian, B V ^a   Shkumat, P N ^a   Nikiforov, I Ya ^a   Bondarenko, T N ^b   Kopylova, E I ^b   Khyzhun, O Yu ^b   Karpets, M V ^b   Rehr, J J ^c  

^a DON STATE TECHNICAL UNIVERSITY   (Russian Federation)

^b FRANTSEVICH INSTITUTE FOR PROBLEMS OF MATERIALS SCIENCE   (Ukraine)

^c UNIVERSITY OF WASHINGTON   (United States)

Author keywords

D. Electronic structure

Indexed keywords

CLUSTER CALCULATIONS; CLUSTER METHOD; CORE-LEVEL SPECTRA; D. ELECTRONIC STRUCTURE; ENERGY DISTRIBUTIONS; ENERGY SCALE; EXPERIMENTAL DATA; PARTIAL DENSITIES; X-RAY EMISSION; X-RAY PHOTOELECTRONS;

ATOMIC SPECTROSCOPY; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HAFNIUM; PHOTOELECTRON SPECTROSCOPY; X RAY SPECTROSCOPY; X RAYS; ZIRCONIUM;

VALENCE BANDS;

EID: 78650780131     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2010.11.003     Document Type: Article

References (68)

1. A. Harari, J.P. Bocquet, M. Huber, and R. Collongues C. R. Acad. Sci. Sr. C 267 1968 1316 1318
2. A. Siggel, and M. Jansen Z. Anorg. All. Chem. 582 1990 93 102
3. A.E. McHale, and R.S. Roth J. Am. Ceram. Soc. 69 1986 827 832
4. M.A. Krebs, and R.A. Condrate Sr J. Mater. Sci. Lett. 7 1988 1327 1330
5. P.R. de Lucena, O.D. Pessoa-Neto, I.M.G. dos Santos, A.G. Souza, E. Longo, and J.A. Varela J. Alloys Compd. 397 2005 255 259
6. A.S. Berezhnoy Multicomponent Oxide Systems 1970 Naukova Dumka Kyiv
7. J.P. Coutures, and J. Coutures J. Am. Ceram. Soc. 70 1987 383 387
8. U. Troitzsch, and D.J. Ellis J. Mater. Sci. 40 17 2005 4571 4577
9. G. Tilloca J. Mater. Sci. 27 1992 5671 5675
10. A.K. Bhattacharya, K.K. Malick, A. Hartridge, and J.L. Woodhead J. Mater. Sci. 31 1 1996 267 271
11. M. Andrianainarivelo, R.J.P. Corriu, D. Lechlercq, P.Hubert Mutin, and A. Vious J. Mater. Chem. 7 2 1997 279 284
12. E.L. Sham, M.A.G. Aranda, E.M. Farfan-Torres, J.C. Gottifredi, M. Martinez-Lara, and S. Bruque J. Solid State Chem. 139 2 1998 225 232
13. I.C. Cosentino, E.N.S. Muccillo, R. Muccillo, and F.M. Vichi J. SolGel Sci. Technol. 37 1 2006 31 37
14. R. Kudesia, R.L. Snyder, R.A. Condrate Sr., and A.E. McHale J. Phys. Chem. Solids 54 6 1993 671 684
15. A. Gajović, I. Djerdj, K. Furić, R. Schlgl, and D.S. Su Cryst. Res. Technol. 41 11 2006 1076 1081
16. H. Dutta, and S.K. Pradhan Physica E 42 5 2010 1772 1776
17. M. Viticoli, G. Padeletti, S. Kaciulis, G.M. Ingo, L. Pandolfi, and C. Zaldo Mater. Sci. Eng. B 118 2005 87 91
18. Y. Park Phys. Rev. B 62 13 2000 8794 8801
19. R. Jammy, and L.A. Wills Integr. Ferroelectr. 15 1997 235 243
20. T. Kim, J. Oh, B. Park, and K.S. Hong Appl. Phys. Lett. 76 21 2000 3043 3045
21. P. Victor, S.S.N. Bharadwaja, J. Nagaradju, and S.B. Krupanidhi Solid State Commun. 120 2001 379 382
22. G. Wolfram, and H.E. Gbel Mater. Res. Bull. 16 11 1981 1455 1463
23. D. Pamu, K. Sudheendran, M.Ghanashyam Krishna, and K.C. James Raju Mater. Sci. Eng. B 168 2010 208 213
24. D.-A. Chang, P. Lin, and T.-Y. Tseng J. Appl. Phys. 78 12 1995 7103 7108
25. Y. Kim, J. Oh, T.-G. Kim, and B. Park Appl. Phys. Lett. 78 16 2001 2363 2365
26. G. Padeletti, A. Cusm, M. Viticoli, G.M. Ingo, A. Mezzi, and B. Watts Mater. Sci. Eng. B 109 2004 104 112
27. O. Nakagawara, Y. Toyota, M. Kobayashi, Y. Yoshino, Y. Katayama, H. Habata, and T. Kawai J. Appl. Phys. 80 1 1996 388 392
28. P. Victor, S. Bhattacharyya, and S.B. Krupanidhi J. Appl. Phys. 94 8 2003 5135 5142
29. G. Blasse Z. Anorg. Allg. Chem. 345 34 2004 222 224
30. K. Honda, A. Sakai, M. Sakashita, H. Ikeda, S. Zaima, and Y. Yasuda Jpn. J. Appl. Phys. 43 2004 1571 1576
31. J. Domaradzki, D. Kaczmarek, A. Borkowska, M. Wolcyrz, and B. Paszkiewicz Phys. Status Solidi A 203 9 2006 2215 2218
32. J. Domaradzki, D. Kaczmarek, E.L. Prociow, A. Borkowska, R. Kudrawiec, J. Misiewicz, D. Schmeisser, and G. Beuckert Surf. Coat. Technol. 200 2223 2006 6283 6287
33. M.C. Cisneros-Morales, and R.C. Aita Appl. Phys. Lett. 93 2 2008 021915
34. K. Ramani, R.K. Singh, and V. Craciun Microelectron. Eng. 85 8 2008 1758 1761
35. K.S. Mazdiyashi, and L.M. Brown J. Am. Ceram. Soc. 53 11 2006 585 589
36. J. Tang, J. Fabbri, R.D. Robinson, Y. Zhu, I.P. Herman, M.L. Steigerwald, and L.E. Brus Chem. Mater. 16 2004 1336 1342
37. C.C. Fulton, G. Lucovsky, Y. Zhang, Y. Zou, R.J. Nemanich, H. Ade, and J.L. Whitten J. Electron Spectrosc. Relat. Phenom. 144147 2005 913 916
38. M.L. Green, P.K. Schenck, K.-S. Chang, J. Ruglovsky, and M. Vaudin Microelectron. Eng. 86 79 2009 1662 1664
39. I.J. Kim, H.C. Kim, and J. Ceram Process. Res. 5 4 2004 308 312
40. K. Tanabe Solid Acids and Bases: Their Catalytic Activity 1970 Academic Press New York
41. B.M. Reddy, P.M. Sreekanth, Y. Yamada, Q. Xu, and T. Kobayashi Appl. Catal. A 228 2002 269 278
42. I.C. Cosentino, E.N.S. Muccillo, and R. Muccillo Sensors and Actuators B 96 3 2003 677 683
43. G. Lucovsky, J.G. Hong, C.C. Fulton, Y. Zou, R.J. Nemanich, H. Ade, D.G. Scholm, and J.L. Freeouf Phys. Status Solidi B 241 10 2004 2221 2235
44. G. Lucovsky, Y. Zhang, J.L. Whitten, D.G. Schlom, and J.L. Freeouf Microelectron. Eng. 72 2004 288 293
45. P. Victor, and S.B. Krupanidhi J. Phys. D 38 2005 41 50
46. A.L. Ankudinov, B. Ravel, J.J. Rehr, and S.D. Conradson Phys. Rev. B 58 1998 7565 7576
47. A.A. Lavrentyev, B.V. Gabrelian, I.Ya. Nikiforov, J.J. Rehr, and A.L. Ankudinov J. Phys. Chem. Solids 64 2003 1251 1255
48. M. Sahnoun, C. Daul, J.C. Parlebas, C. Demangeat, and M. Driz Eur. Phys. J. B 44 2005 281 286
49. A.A. Lavrentyev, B.V. Gabrelian, V.B. Vorzhev, I.Ya. Nikiforov, O.Yu. Khyzhun, and J.J. Rehr J. Alloys Compd. 462 2008 4 10
50. A.A. Lavrentyev, B.V. Gabrelian, V.B. Vorzhev, I.Ya. Nikiforov, and O.Yu. Khyzhun J. Alloys Compd. 472 2009 104 111
51. A.A. Lavrentyev, B.V. Gabrelian, I.Ya. Nikiforov, O.V. Parasyuk, and O.Yu. Khyzhun J. Alloys Compd. 481 2009 28 34
52. 〈 ftp://ftp.bam.de/Powder-Cell/pcw23.exe 〉, 2008.
53. Y. Zhang, N.A.W. Holzwarth, and R.T. Williams Phys. Rev. B 57 1998 12738 12750
54. Y. Abraham, N.A.W. Holzwarth, and R.T. Williams Phys. Rev. B 62 2000 1733 1741
55. O.Yu. Khyzhun, V.L. Bekenev, and Yu.M. Solonin J. Alloys Compd. 480 2009 184 189
56. O.Yu. Khyzhun, T. Strunskus, W. Grnert, and Ch. Wll J. Electron Spectrosc. Relat. Phenom. 149 2005 45 50
57. O.Yu. Khyzhun, V.L. Bekenev, and Yu.M. Solonin J. Alloys Compd. 459 2008 22 28
58. S. Rajagopal, V.L. Bekenev, D. Nataraj, D. Mangalaraj, and O.Yu. Khyzhun J. Alloys Compd. 496 2010 61 68
59. M.A. Blokhin, and I.G. Shveitser X-Ray Spectroscopy Handbook 1984 Nauka Moscow
60. R. Terki, H. Feraoun, G. Bertrandt, and H. Aourag Comput. Mater. Sci. 33 2005 44 52
61. Y. Cui, H. Du, and L. Wen Solid State Commun. 149 2009 634 637
62. H. Gao, C. Ding, and D. Dai J. Mol. Struct.: THEOCHEM 944 2010 156 162
63. A. Chakrabarti, K. Hermann, R. Druzinic, M. Witko, F. Wagner, and M. Petersen Phys. Rev. B 59 16 1999 10583 10590
64. O.Y. Khyzhun, and Y.M. Solonin J. Phys.: Conf. Ser. 61 2007 534 539
65. D. Ricci, G. Bano, G. Pacchioni, and F. Illas Phys. Rev. B 68 22 2003 2241051 2241059
66. S. de Lazaro, E. Longo, J.R. Sambrano, and A. Beltrn Surf. Sci. 552 2004 149 159
67. O.Yu. Khyzhun, V.L. Bekenev, V.V. Atuchin, A.K. Sinelnichenko, and L.I. Isaenko J. Alloys Compd. 477 2009 768 775
68. J.F. Moulder, W.E. Stickle, P.E. Sobol, and K.E. Bomben Handbook of X-Ray Photoelectron Spectroscopy J. Chastian, 1992 Perkin-Elmer Eden Prairie, MN